LiuGaoyong/AwesomeMLP
Awesome Machine Learning Interatomic Potentials
This collection helps materials scientists, computational chemists, and drug discovery researchers find software tools for simulating atomistic and molecular systems more efficiently. It curates various machine learning-based interatomic potentials and related toolkits, allowing you to select software that takes molecular structures or atomic configurations as input and predicts properties, forces, or energies. The primary users are researchers focused on advanced simulations in chemistry and materials science.
Use this if you need to find an existing software package to perform atomistic or molecular simulations using machine learning-based interatomic potentials, saving time compared to traditional quantum mechanics methods.
Not ideal if you are looking for general-purpose machine learning frameworks or tools not specifically tailored for atomistic or molecular simulations.
Stars
11
Forks
2
Language
—
License
GPL-3.0
Category
Last pushed
Dec 28, 2025
Commits (30d)
0
Get this data via API
curl "https://pt-edge.onrender.com/api/v1/quality/ml-frameworks/LiuGaoyong/AwesomeMLP"
Open to everyone — 100 requests/day, no key needed. Get a free key for 1,000/day.
Higher-rated alternatives
josiehong/awesome-smallmol-massspec-ml
Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
GoekeLab/awesome-nanopore
A curated list of awesome nanopore analysis tools.
kjappelbaum/awesome-chemistry-datasets
overview of datasets for ML in chemistry
inoue0426/awesome-computational-biology
Awesome list of computational biology.
HongxinXiang/awesome-ai-bioinformatics
A curated list of awesome AI and Bioinformatics.