Materials science with Python at the atomic-scale
☆231Feb 26, 2026Updated this week
Alternatives and similar repositories for matscipy
Users that are interested in matscipy are comparing it to the libraries listed below
Sorting:
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated last week
- python workflow toolkit☆43Dec 23, 2025Updated 2 months ago
- A python library for calculating materials properties from the PES☆131Updated this week
- Compute neighbor lists for atomistic systems☆74Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆138Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆212Feb 14, 2026Updated 2 weeks ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆448Updated this week
- ⚛ download and manipulate atomistic datasets☆48Nov 25, 2025Updated 3 months ago
- Library for Crystal Symmetry in Rust☆70Updated this week
- A code to generate atomic structure with symmetry☆360Feb 20, 2026Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Feb 15, 2026Updated 2 weeks ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆439Oct 13, 2025Updated 4 months ago
- ☆102Feb 23, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆122Feb 20, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆365Feb 19, 2026Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆383Jan 30, 2026Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆84Dec 17, 2025Updated 2 months ago
- Phonon code☆462Feb 24, 2026Updated last week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆868Feb 25, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆250Updated this week
- atomate2 is a library of computational materials science workflows☆283Feb 25, 2026Updated last week
- Graph deep learning library for materials☆510Updated this week
- jobflow is a library for writing computational workflows.☆118Feb 24, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆226Feb 25, 2026Updated last week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆92Dec 5, 2025Updated 3 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆239Feb 25, 2026Updated last week
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated last month
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- Simmate is a full-stack framework for chemistry research.☆36Updated this week
- Statistical Mechanics on Lattices☆92Feb 14, 2026Updated 2 weeks ago
- Chemical intuition for surface science in a package.☆54Feb 25, 2026Updated last week
- Computing representations for atomistic machine learning☆78Feb 4, 2026Updated last month
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆274Feb 2, 2026Updated last month
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆192Updated this week
- scalable molecular simulation☆140Oct 13, 2025Updated 4 months ago
- An interactive structure/property explorer for materials and molecules☆173Feb 23, 2026Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,064Feb 23, 2026Updated last week