zincware/IPSuite
Machine Learned Interatomic Potential Tools
This project helps materials scientists and computational chemists create new machine-learned models that predict how atoms interact. You provide data from atomic simulations, and it helps you generate an interatomic potential model which can then be used to simulate materials more efficiently and accurately. It's designed for researchers working in atomistic simulation and materials discovery.
Used by 1 other package. Available on PyPI.
Use this if you need to develop and apply machine-learned interatomic potentials for molecular dynamics or other atomistic simulations.
Not ideal if you primarily work with quantum mechanics simulations or do not need to generate custom interatomic potentials.
Stars
24
Forks
13
Language
Python
License
EPL-2.0
Category
Last pushed
Mar 13, 2026
Commits (30d)
0
Dependencies
10
Reverse dependents
1
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