Materials science with Python at the atomic-scale
β233Mar 18, 2026Updated last week
Alternatives and similar repositories for matscipy
Users that are interested in matscipy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β92Updated this week
- python workflow toolkitβ43Dec 23, 2025Updated 3 months ago
- Compute neighbor lists for atomistic systemsβ74Mar 10, 2026Updated 2 weeks ago
- A python library for calculating materials properties from the PESβ133Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β214Updated this week
- β download and manipulate atomistic datasetsβ48Nov 25, 2025Updated 4 months ago
- Library for Crystal Symmetry in Rustβ70Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.β451Mar 2, 2026Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.β141Mar 9, 2026Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfacesβ122Mar 9, 2026Updated 2 weeks ago
- pyiron - an integrated development environment (IDE) for computational materials science.β442Oct 13, 2025Updated 5 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.β78Updated this week
- A code to generate atomic structure with symmetryβ360Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentialsβ34Dec 4, 2023Updated 2 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.ioβ386Jan 30, 2026Updated last month
- Computing representations for atomistic machine learningβ79Mar 18, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)β88Mar 6, 2026Updated 2 weeks ago
- β105Feb 23, 2026Updated last month
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPSβ93Dec 5, 2025Updated 3 months ago
- Chemical intuition for surface science in a package.β53Mar 17, 2026Updated last week
- NequIP is a code for building E(3)-equivariant interatomic potentialsβ882Mar 4, 2026Updated 3 weeks ago
- Active Learning for Machine Learning Potentialsβ67Feb 3, 2026Updated last month
- atomate is a powerful software for computational materials science and contains pre-built workflows.β260Jul 18, 2024Updated last year
- scalable molecular simulationβ141Mar 12, 2026Updated last week
- jobflow is a library for writing computational workflows.β118Mar 9, 2026Updated 2 weeks ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β253Mar 16, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.govβ369Feb 19, 2026Updated last month
- Phonon codeβ466Updated this week
- Torch-native, batchable, atomistic simulations.β432Updated this week
- Graph deep learning library for materialsβ523Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defecβ¦β240Mar 16, 2026Updated last week
- An interactive structure/property explorer for materials and moleculesβ173Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β233Mar 15, 2026Updated last week
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSimβ84Jul 14, 2025Updated 8 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations β¦β29Sep 28, 2020Updated 5 years ago
- atomate2 is a library of computational materials science workflowsβ288Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculationsβ23Nov 8, 2022Updated 3 years ago
- Simmate: a full-stack framework for chemistry research.β36Updated this week
- Statistical Mechanics on Latticesβ94Mar 14, 2026Updated last week