Wavefunction
Wavefunction, Inc. is a privately held Irvine-based software company that develops Spartan and ODYSSEY molecular modeling and visualization applications for academic, government, and commercial chemistry researchers and educators, with over 1,000 universities as customers and proprietary machine learning–augmented quantum chemistry capabilities.
- Company typePrivate
- Founded1991
- HeadquartersIrvine, United States
- Headcount11–50
- GTM typeB2B
- OfferingSoftware
What Wavefunction does
Wavefunction, Inc. is a privately held molecular modeling software company headquartered in Irvine, California, founded in 1991 to provide computational chemistry tools to researchers and educators. The company's flagship product, the Spartan Parallel Suite, integrates three classes of computational models — molecular mechanics (MMFF and related force fields), quantum mechanics (Hartree Fock, DFT functionals including B3LYP, EDF2, ωB97X-D, MP2, with access to the Q-Chem 6.4 engine), and proprietary machine learning models — within a unified 2D/3D graphical interface available on Windows, macOS, and Linux. A proprietary training asset, the Spartan Spectra and Properties Database (SSPD V.7), contains approximately 310,000 pre-computed molecules with DFT-quality energies, NMR shifts, IR spectra, and thermodynamic properties, underpinning ML-augmented prediction protocols such as MLHF-NMR and the Est. Density Functional Energy and Geometry models.
The company's product portfolio extends across academic and educational use cases: Spartan Student Edition targets undergraduate chemistry curriculum, ODYSSEY Molecular Explorer delivers molecular dynamics simulations with 290+ learning units and 800+ compound models for high school and university general chemistry, and iSpartan extends the platform to iOS devices. Wavefunction monetizes primarily through perpetual software licenses ($1,800-$8,100 single-user, tiered by Commercial/Government/Academic) bundled with one year of maintenance, plus annual maintenance subscriptions and high-value cloud/cluster licensing ($16,000-$60,000/year) for HPC environments. The go-to-market combines direct online sales, 30-day demo licenses, on-site and online workshops, presence at major chemistry conferences (ACS Fall 2026, BCCE 2026), and a 15-country international distributor network supplemented by an owned Japan branch office in Tokyo. The customer base spans more than 1,000 colleges and universities and hundreds of commercial and government research organizations worldwide, with 100,000+ cumulative licenses in distribution.
Wavefunction firmographics
Firmographics- Name
- Wavefunction
- Legal name
- Wavefunction, Inc.
- Website
- https://wavefun.com
- Company type
- Private
- Founded year
- 1991
- Operating status
- Operating
- Headcount range
- 11–50 employees
- Short description
- Wavefunction, Inc. is a privately held Irvine-based software company that develops Spartan and ODYSSEY molecular modeling and visualization applications for academic, government, and commercial chemistry researchers and educators, with over 1,000 universities as customers and proprietary machine learning–augmented quantum chemistry capabilities.
- Ownership category
- akta.pro rank
Wavefunction industry classification
Industry- Product category
- Computational Chemistry Software
- NAICS
- Computer Systems Design and Related Services (54151)
- SIC
- Services-Commercial Physical & Biological Research (8731)
- akta.pro primary industry
- Cheminformatics & Molecular Modeling / CADD (HLAGAJAE)
- akta.pro secondary industries
- Quantum Chemistry & Materials Modeling (HDAGADAA), Quantum Simulation (Physics/Chemistry/Materials) Research (HDAGAMAG)
Keywords
Where Wavefunction is headquartered
LocationHeadquarters
- HQ city
- Irvine
- HQ country
- United States
- HQ region
- North America
Offices2 records
Markets served
Wavefunction business model
Business model- GTM type
- B2B
- Offering type
- Software
- Cost components
- Technology or R&D, Personnel, Operations, Marketing or Sales, Infrastructure
Revenue model
- Software Licenses (Perpetual): One-time perpetual software licenses for Spartan Parallel Suite, Spartan Student Edition, and ODYSSEY. License tiers differentiated by customer type (Commercial, Government, Academic). All new licenses include one year of maintenance at no charge. Subsequent maintenance is available as annual or 3-year subscriptions.
- Annual Maintenance & Support: Annual or multi-year maintenance contracts providing license transfers, priority technical support, and all minor and major version updates. 3-year maintenance options available at discounted rates. Customers with current maintenance agreements receive priority support.
- Cloud & Cluster Licensing: Annual unlimited core cloud-based computational server licensing (starting at $16,000/year for unlimited nodes commercial) and annual on-premises cluster licensing (starting at $16,000 for 4 nodes). Includes floating Spartan GUI licenses for computational server management.
- Graduate Student Licensing: Special graduate student pricing at 75% discount from academic license pricing for student-owned machines (non-campus). Permanent license with 1 year of maintenance/support. Available through online store or purchase order.
- Site Licenses (Campus-Wide Annual): Annual campus-wide site licenses providing unlimited access to Student Edition software across an institution. Contact sales for custom pricing.
Pricing tiers
| Model | Billing | Price |
|---|---|---|
| One time/ perpetual license | Multi-year contract | Spartan'26 Single License (up to 16 cores) |
| One time/ perpetual license | Multi-year contract | Spartan'26 Single License (greater than 16 cores) |
| Subscription | Multi-year contract | 3-Year Maintenance for Spartan (up to 16 cores) |
| Subscription | Multi-year contract | 3-Year Maintenance for Spartan (greater than 16 cores) |
| One time/ perpetual license | Multi-year contract | Spartan Student Edition - University |
| One time/ perpetual license | Multi-year contract | Spartan Student Edition - High School |
| Subscription | Multi-year contract | Spartan Student Edition - 3-Year Maintenance |
| One time/ perpetual license | Multi-year contract | ODYSSEY v7 - College/University |
| One time/ perpetual license | Multi-year contract | ODYSSEY v7 - High School |
| Subscription | Annual | Cloud & Cluster - Annual Unlimited Core Cloud-Based |
| Subscription | Annual | On-Premises Cluster Licensing |
| Subscription | Annual | Additional Floating Spartan (GUI) Licensing |
| Other | Pay-as-you-go | On-Site Molecular Modeling Workshop |
Go-to-market motion3 records
Distribution channels5 records
Marketing channels9 records
Wavefunction product offering
Product offeringCore offering
Wavefunction develops and sells molecular modeling software for chemistry researchers and educators. Its core product, the Spartan Parallel Suite, integrates molecular mechanics (MMFF), quantum mechanics (Hartree-Fock, DFT functionals B3LYP, EDF2, ωB97X-D, MP2), and machine learning models within a unified graphical interface, enabling conformational analysis, thermochemical property prediction, reaction energy/transition state analysis, NMR chemical shift prediction (including the MLHF-NMR protocol), and IR/UV-vis spectra calculation. Complementary products include Spartan Student Edition for undergraduate chemistry education, ODYSSEY Molecular Explorer for general and physical chemistry teaching at high school and university levels, the SSPD database of ~310,000 pre-calculated molecules, and the iSpartan iOS mobile app.
Product overview
Wavefunction offers a portfolio of molecular modeling software centered on the Spartan platform for research and the ODYSSEY platform for education. The core Spartan Parallel Suite provides molecular mechanics, quantum mechanics, and machine learning computational models for professional chemists, while Spartan Student Edition offers a targeted subset for undergraduate education. ODYSSEY Molecular Explorer delivers molecular dynamics simulations and interactive learning tools for general chemistry instruction at high schools and universities. The Spartan Spectra and Properties Database (SSPD) serves as an integrated data resource with over 300,000 pre-calculated molecules. The iSpartan iOS app extends Spartan's capabilities to mobile devices. Together, these products address the full spectrum from academic instruction to professional research applications.
Differentiator
Problem solved
Functional benefit
Brands
- Spartan: General purpose molecular modeling application providing graphical user interface and integrated molecular mechanics, quantum chemical, and machine learning computational models. Available as Spartan'26 Parallel Suite for Windows, Macintosh, and Linux.
- ODYSSEY
- iSpartan
- SSPD (Spartan Spectra and Properties Database)
Products and services
- Spartan Parallel Suite General-purpose molecular modeling application that provides an elegant graphical user interface and integrates molecular mechanics, quantum chemical, and machine learning computational models for research chemistry professionals in academic, government, and commercial settings. Includes conformational analysis, thermochemical property prediction, reaction energy and transition state analysis, NMR chemical shift prediction, IR/UV-vis spectra, and interface access to CSD and PDB. Available for Windows, Macintosh, and Linux.
- Spartan Student Edition Student-focused molecular modeling program combining Spartan's easy-to-use graphical interface with a streamlined subset of computational methods that supports the organic, physical, and inorganic chemistry curriculum for undergraduate and high school students. Connects to NIST Chemistry WebBook and NMR Shift DB for comparing calculated and experimental spectra.
- ODYSSEY Molecular Explorer State-of-the-art molecular visualization and dynamics simulation program developed exclusively for teaching introductory and general chemistry at high school and university levels. Provides a graphical interface onto molecular-level concepts in general and physical chemistry with more than 150 integrated molecular lab activities. Available in Instructor and Student editions with College/University and High School tiers.
- iSpartan iOS application that brings Wavefunction's graphical interface and computational models to iPad, iPhone, and iPod Touch, enabling a fully functional open-ended molecular modeling environment on mobile devices.
- Spartan Spectra and Properties Database (SSPD) Collection of approximately 310,000 primarily organic and organometallic molecules with structures, energies, frequencies, NMR chemical shifts, thermodynamic data, and molecular properties. Includes DFT energy databases (ωB97X-V/6-311+G(2df,2p) for ~309k molecules, ωB97M-V/6-311+G(2df,2p) for ~287k, ωB97M(2)/6-311+G(2df,2p) for ~249k), a Natural Products Database (~2,800 published natural products), and a Transition State Database (~8,000 transition states). Sold as a stand-alone database package interfacing with Spartan Parallel Suite.
- On-Site and Online Molecular Modeling Workshops Two-day intensive workshops presented by Wavefunction staff covering lectures and hands-on activities in molecular modeling using Spartan, with course notes and Spartan files. Also offered online on request. Priced at $1,000 for academic attendees and $1,500 for government and commercial attendees; attendees become eligible for discounts on software licenses.
Quantifiable outcome
- MLHF-NMR protocol delivers highly accurate 13C NMR shifts for flexible organic molecules in under 90 seconds
- +3 more outcomes
Companies that use Wavefunction
Customer profileNamed customers3 records
Segments5 records
Ideal customer profiles5 records
Wavefunction technology and API
TechnologyTechnology focussed Yes
API detail
- Has API
- No
- API docs
- API detail
Core technology
AI maturity
App detail
Integration6 records
AI capability5 records
Feature8 records
Wavefunction partnerships and signals
Strategic signalPartnerships
20 partnerships are on record, tiered major and standard.
- Wavefunction Japan Branch OfficemajorWavefunction's own Japan Branch Office in Tokyo (BUREX Kojimachi, 3-5-2 Kojimachi, Chiyoda-ku) acts as the authorized reseller and point of contact for Japan, headed by Mr. Noritaka Uchida. Phone: 81-3-3239-8339.
- Silverdale Scientific Ltd. (UK)standardAuthorized UK reseller represented by Mr. Martin Perry, based in Stoke Mandeville, Buckinghamshire. Handles sales and support for UK customers.
- S. IN Soluzioni Informatiche (Italy)standardAuthorized Italian reseller based in Brescia, Italy. Contact: [email protected], Phone: 39-0444-1821160.
- ChemCAD (France)standardAuthorized French reseller represented by Denis Desmarquets, based in Saint Malo, France. Contact: [email protected], Phone: 33-2-99-402003.
- ADDLINK Software Científico (Spain & Portugal)standardAuthorized reseller for Spain and Portugal based in Barcelona, represented by Juanjose Salgado. Contact: [email protected], Phone: 34 93 4154904.
- Laskentaväline Oy (Finland)standardAuthorized Finnish reseller based in Helsinki, represented by Mr. Lauri Stark. Contact: [email protected], Phone: 358-9-388 1912.
- MultiON Consulting (Mexico)standardAuthorized Mexican reseller based in Mexico City, represented by Mr. Joaquin Maury. Contact: [email protected], Phone: (55) 5559-4050.
- Linksoft Inc. (Taiwan)standardAuthorized Taiwanese reseller based in New Taipei City, represented by Miss Saphira Xue. Contact: [email protected], Phone: +886-2-2221-2155.
- Lookus Bilişim Ltd. (Turkey)standardAuthorized Turkish reseller based in Istanbul (Kadıköy), represented by Dr. Metin Ates. Contact: [email protected], Phone: +90 216 372 6644.
- Kimhua Technologies, Inc. (South Korea)standardAuthorized South Korean reseller based in Seoul (Gangnam-Gu), represented by Wonmo Yang. Contact: [email protected], Phone: 82-2-556-1257.
- PIC Informática (Brazil)standardAuthorized Brazilian reseller based in Campinas, SP, represented by Dr. Antonio Brito. Contact: [email protected], Phone: 0800-111-871.
- Neotel Systems and Services (India)standardAuthorized Indian reseller based in Chandigarh, represented by Manorajan Singh Sidhu (CEO). Contact: [email protected], Phone: 09915071111.
- Scitech SSRO (Czech Republic)standardAuthorized Czech reseller based in Prague, represented by Dr. Pavel Drasar. Contact: [email protected], Phone: 420-2-24311850.
- CheMicro Research & Development Co. Ltd. (Hungary)standardAuthorized Hungarian reseller based in Budapest, represented by Dr. Antal Lopata. Contact: [email protected], Phone: 36-1-411-0492.
- A&BBPol, Ltd. (Poland)standardAuthorized Polish reseller based in Krakow, represented by Dr. Andrzej Buda. Contact: [email protected], Phone: +48 12 415-3836.
- Cambridge Structural Database (CSD)standardSpartan software interfaces the Cambridge Structural Database (CSD), the world's repository for small molecule crystal data comprising more than 1,000,000 X-ray crystal structures. Spartan can seamlessly retrieve entries from the CSD.
- Protein Data Bank (PDB)standardAll Spartan versions can seamlessly retrieve entries from the Protein Data Bank (PDB), enabling access to published protein and nucleic acid structures via PDB-ID.
- Q-Chem (Computational Chemistry Software)majorSpartan'26 integrates Q-Chem 6.4 as its quantum computational engine, with updated functionals, improved frequency calculations, and VCD spectra capabilities.
- NIST Chemistry WebBookstandardSpartan Student Edition provides seamless web-based connection to the NIST Chemistry WebBook, allowing calculated IR spectra to be compared with experimental spectra.
- NMR Shift DBstandardSpartan Student Edition provides seamless web-based connection to the NMR Shift DB, allowing calculated NMR spectra to be compared with experimental spectra.
Scale indicators9 records
Recent moves5 records
Expansion highlights5 records
Wavefunction competitors and assessment
Company assessmentBroad incumbents
- Schrödinger: Schrödinger is a larger, publicly-traded scientific software platform offering physics-based molecular simulation plus an integrated drug discovery business. It competes with Spartan in commercial pharma and materials research while also serving a much broader computational chemistry and informatics stack.
- Cadence Design Systems (OpenEye Scientific): Cadence acquired OpenEye Scientific, which builds molecular modeling, cheminformatics, and 3D visualization tools (e.g., OEChem, Omega, ROCS) for pharmaceutical and biotech customers. It competes with Spartan in commercial computational chemistry and drug design workflows.
- Dassault Systèmes BIOVIA: BIOVIA is Dassault Systèmes' scientific software suite for materials science, chemistry, and biology, including BIOVIA Discovery Studio for molecular modeling. It is a broad incumbent that overlaps with Spartan in commercial R&D and academic molecular simulation.
Direct peers
- Q-Chem: Q-Chem develops a high-performance quantum chemistry package (Q-Chem 6.4) that Wavefunction's Spartan actually integrates as its computational engine. They are simultaneously a direct peer in commercial quantum chemistry software and a technology partner to Wavefunction.
- ACD/Labs (Advanced Chemistry Development): ACD/Labs develops software for analytical chemistry, NMR prediction, and physicochemical property prediction that is widely used in both pharmaceutical R&D and academic chemistry. It directly overlaps with Spartan's NMR shift prediction and property calculation capabilities.
- Gaussian Inc. Gaussian is a foundational computational chemistry software package (Gaussian 16) used widely in academic and commercial research for quantum chemical calculations. It is the closest direct competitor to Spartan's quantum mechanics engine and shares the same target customer base of computational and physical chemists.
- Chemical Computing Group (CCG): CCG develops the Molecular Operating Environment (MOE), a widely used integrated molecular modeling platform for computational chemists and medicinal chemists in academic and pharmaceutical settings. It is a direct peer to Spartan in scientific molecular modeling software.
Emerging players
- ChemAxon: ChemAxon provides a cheminformatics platform (JChem, Marvin, Chemicalize) used in pharma, agrochemical, and academic chemistry workflows. It is a partial overlap to Spartan on chemical property prediction and visualization, focused more on informatics than on quantum-mechanical computation.
- Molecular Discovery: Molecular Discovery builds computational chemistry tools (e.g., GRID, MetaSite, VolSurf+) for ADME/Tox prediction, drug design, and chemoinformatics used by medicinal chemists. It serves a similar medicinal and computational chemistry audience as Spartan, with a more focused drug-discovery emphasis.
- Mestrelab Research: Mestrelab provides Mnova, an NMR and analytical chemistry processing suite used by chemists in pharma, academia, and industry. It competes with Spartan's NMR prediction and spectra analysis features for the same chemistry user base.
Market position
Strengths5 records
Weaknesses5 records
Competitive moat5 records
Key risks6 records
Key highlights7 records
Customer concentration
Wavefunction social profiles
Digital presenceWavefunction financial estimates
Financial estimateRevenue estimate
Valuation estimate
Wavefunction leadership team
Management profileNumber of profiles
Wavefunction funding detail
Funding detailFunding overview
Funding rounds
Investors
Funding detail is available on the Subscription and Enterprise plan.Contact sales →
Wavefunction M&A and investment
M&A and investmentM&A
Investments
M&A and investment is available on the Subscription and Enterprise plan.Contact sales →
Frequently asked questions about Wavefunction
What does Wavefunction do?
Wavefunction develops and sells molecular modeling software for chemistry researchers and educators. Its core product, the Spartan Parallel Suite, integrates molecular mechanics (MMFF), quantum mechanics (Hartree-Fock, DFT functionals B3LYP, EDF2, ωB97X-D, MP2), and machine learning models within a unified graphical interface, enabling conformational analysis, thermochemical property prediction, reaction energy/transition state analysis, NMR chemical shift prediction (including the MLHF-NMR protocol), and IR/UV-vis spectra calculation. Complementary products include Spartan Student Edition for undergraduate chemistry education, ODYSSEY Molecular Explorer for general and physical chemistry teaching at high school and university levels, the SSPD database of ~310,000 pre-calculated molecules, and the iSpartan iOS mobile app.
Is Wavefunction a public or private company?
Wavefunction is a private company. It is classified as unknown and is currently operating.
When was Wavefunction founded?
Wavefunction was founded in 1991. It employs 11 to 50 people.
Where is Wavefunction based?
Wavefunction is headquartered in Irvine, United States, in the North America region.
How does Wavefunction make money?
Five revenue lines are on record. Software Licenses (Perpetual) is the primary driver. The others are annual Maintenance & Support, cloud & Cluster Licensing, graduate Student Licensing and site Licenses (Campus-Wide Annual).
Who are Wavefunction's main competitors?
Broad incumbents on record are Schrödinger, Cadence Design Systems (OpenEye Scientific) and Dassault Systèmes BIOVIA. Direct peers are Q-Chem, ACD/Labs (Advanced Chemistry Development), Gaussian Inc. and Chemical Computing Group (CCG). Emerging players are ChemAxon, Molecular Discovery and Mestrelab Research.
Does Wavefunction have an API?
No public API is recorded for Wavefunction.
What industry is Wavefunction in?
Wavefunction's product category is Computational Chemistry Software. Its primary akta.pro industry code is HLAGAJAE, Cheminformatics & Molecular Modeling / CADD, with a secondary code of HDAGADAA, Quantum Chemistry & Materials Modeling. Its NAICS code is 54151 and its SIC code is 8731.