Company lists · Data refreshed August 2026
Top 14 Computational materials science software based in the United States
RevenueBase identified 46 computational materials science software headquartered in the United States as of August 2026 and tracks 805 professional contacts across them, including 89 with verified work emails and 156 with mobile numbers. Gainesville is the largest hub.
This list covers computational materials science software headquartered in the United States, matched on what each company actually does as described in its own words. Ranked by team size, largest first. Every row shows the company's own description, its RevenueBase Smart Search rating, and when it was last checked. Data refreshed August 31, 2026.
Published by RevenueBase, a B2B data infrastructure company. This list was built with RevenueBase Smart Search, the natural-language company search RevenueBase customers use to build their own targeted lists and unlock verified emails and direct dials at the companies on them. How these lists are built and judged.
The 14 largest computational materials science software based in the United States
Ranked by team size| # | Company | Contacts | |||
|---|---|---|---|---|---|
| 1 | 521 contacts → | ||||
Partial evidence “COMSOL develops mathematical modeling software for driving new breakthroughs in physics and engineering.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 2 | 57 contacts → | ||||
Strong evidence “For more than 30 years, Thermo-Calc Software has been at the forefront of developing software and databases used to predict and understand materials properties.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 3 | 11 contacts → | ||||
Indirect evidence “At Monte Caldera Technologies, we develop cutting-edge tools to predict the physical properties of macromolecular suspensions.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 4 | 9 contacts → | ||||
Partial evidence “We’ve created the gold standard software to predictively model molecular interactions.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 5 | 7 contacts → | ||||
Partial evidence “Mat3ra.com (formerly Exabyte.io) is a technology startup company based in San Francisco, California developing a novel way to design and discover advanced materials through…” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 6 | 6 contacts → | ||||
Indirect evidence “CompuTherm LLC, founded in 1996 as a spin-off from the University of Wisconsin–Madison, is a leading provider of CALPHAD-based modeling tools for ICME.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 7 | 5 contacts → | ||||
Strong evidence “BlueQuartz Software specializes in development and integration of microstructure-oriented computational tools and services for the materials science and engineering community.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 8 | 5 contacts → | ||||
Strong evidence “AnalySwift is a leading provider of efficient yet accurate simulation software for composites as well as other advanced materials and structures.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 9 | 5 contacts → | ||||
Indirect evidence Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 10 | 4 contacts → | ||||
Partial evidence “Illinois Rocstar LLC drives innovation in multiphysics modeling and simulation through custom software development as well as integration of external proven solutions.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 11 | 2 contacts → | ||||
Partial evidence “The materials we use are fundamental to our civilization - so much so that epochs of history have been named after them, like the “bronze age” or “iron age”.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 12 | 2 contacts → | ||||
Partial evidence “Physics Inverted Materials is commercializing machine learning methods to accelerate materials development.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 13 | 2 contacts → | ||||
Partial evidence “At Kimia Science, our mission is to provide tools that simplify complex research processes and meet the real-world needs of academics and industry professionals.” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
| 14 | 1 contacts → | ||||
Partial evidence “We develop the software package CANDO (computer aided nanotechnology design and optimization).” Source: RevenueBase Database · checked Aug 31, 2026Thanks. The Data Team will review it. | |||||
RevenueBase Smart Search
RevenueBase Smart Search assesses information from a company’s LinkedIn profile, information supplied directly by the company, its website, and other publicly available sources. It uses that information to rate how closely the company relates to this list’s category: computational materials science software. Every row carries its rating and the description the rating was read from, so each one can be checked rather than taken on trust.
- Strong evidence
- The company's own public description of its business names computational materials science software.
- Partial evidence
- Its own public description names part of computational materials science software, so it works in or next to the category without describing itself that way.
- Indirect evidence
- The description shown does not name computational materials science software. The match rests on the rest of the company's public profile rather than the one sentence quoted here, so this is the rating to check first.
RevenueBase Smart Search is how these lists are built: RevenueBase's data engine and AI assemble the companies that match a category defined in a user's own words, so a list can be about what companies actually do rather than about whichever industry code they were filed under.
Showing 14 of 46 computational materials science software based in the United States
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Computational materials science software based in the United States at a glance
As of Aug 31, 2026Companies by employee count
How this list was built
Company categories are rarely black and white. RevenueBase reads each company's own description of its business to decide whether it belongs among computational materials science software, so some rows will be adjacent to the category rather than pure plays. The description and RevenueBase Smart Search rating on every row are there so you can check each match yourself.
- Source
- The RevenueBase company graph: 60 million companies and 398.9 million professional contacts resolved from primary sources, queried with RevenueBase Smart Search, the natural-language company search available to every RevenueBase user.
- What qualifies
- Companies headquartered in the United States whose own description of what they do matches “computational materials science software”. Matching reads each company's description, not its industry code or its name.
- RevenueBase Smart Search
- RevenueBase Smart Search is how this list is assembled and how each row is rated. RevenueBase's data engine and AI assess a company's LinkedIn profile, information supplied directly by the company, its website and other publicly available information, then relate it to a category defined in a user's own words. Each row is rated strong evidence (its own description names computational materials science software), partial evidence (it names part of the category) or indirect evidence (the description shown names none of it and the match rests on the rest of the company's profile). The description supporting each rating is quoted on the row.
- What we exclude
- Companies whose own description does not clearly place them among computational materials science software, and records with no verified work email. Companies headquartered outside United States are excluded even when they keep an office there.
- Match quality
- In blind human judging of this matching method, 86% of matched companies were on target. Expect roughly 1 in 7 rows to be adjacent to the category rather than a pure play. Every row shows the company's own description and its RevenueBase Smart Search rating so you can judge each match yourself. Read the full methodology: how the lists are built, how the judging worked, and what the figure means.
- Ranking
- Team size, largest first: companies are ordered by the number of professionals RevenueBase tracks at each one. Employee ranges shown are reported bands, for context.
- Verification
- Every listed company carries at least one verified work email, 89 across the full list. Contacts re-verify on a rolling cadence, and each contact's own verification date is shown inside RevenueBase.
- Refresh
- This page's figures were pulled from the company graph on August 31, 2026. Lists refresh periodically as the graph is re-checked.
- Corrections
- Wrong category, wrong headquarters, or a company that has closed? Use “Report an issue” on any row. Reports go to the RevenueBase Data Team and feed back into the company graph.
Frequently asked
What is RevenueBase Smart Search?
RevenueBase Smart Search is how RevenueBase decides which companies belong on this list and how strongly each one fits. Its data engine and AI assess a company's LinkedIn profile, information supplied directly by the company, its website and other publicly available information, then relate it to the category the list is about. Each row is rated strong evidence when the company's own description names computational materials science software, partial evidence when it names part of the category, and indirect evidence when the description shown names none of it and the match rests on the rest of the company's profile.
How many computational materials science software are there based in the United States?
RevenueBase identified 46 computational materials science software headquartered in the United States as of August 2026, matched on each company's own description of what it does rather than its industry code.
What is the largest company on this list?
Comsol, INC, headquartered in Burlington, tops this list with the largest team on record.
Which city has the most computational materials science software?
Gainesville leads with 2 headquartered companies, followed by Irvine (2) and Madison (2).
How do I get contact information for these companies?
A free RevenueBase account lets you run this exact search and work the top results, verified emails and direct dials included. Upgrading unlocks all 89 verified decision-maker contacts tracked across these 46 companies.
How current is this list?
The list refreshes periodically as the company graph is re-checked. This page's figures were pulled on August 31, 2026.
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About this data
RevenueBase is a B2B data infrastructure company. Its company graph covers 60 million companies and 398.9 million professional contacts, with emails verified on a rolling cadence rather than scraped once and left to decay. These company lists are generated directly from that graph with RevenueBase Smart Search, the same natural-language company search every RevenueBase user has: describe a market in plain words, get the companies that match, and add verified emails and direct dials for the people at them. It is the same data that powers RevenueBase's B2B data products, and a free account includes 500 credits to start. How these lists are built and judged.
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