A python library for calculating materials properties from the PES
☆131Feb 23, 2026Updated last week
Alternatives and similar repositories for matcalc
Users that are interested in matcalc 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
- Graph deep learning library for materials☆510Updated this week
- Tools for machine learnt interatomic potentials☆44Feb 21, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆365Feb 19, 2026Updated last week
- Library for Crystal Symmetry in Rust☆69Feb 23, 2026Updated last week
- A foundational potential energy dataset for materials☆51Feb 2, 2026Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆212Feb 14, 2026Updated 2 weeks ago
- atomate2 is a library of computational materials science workflows☆283Feb 25, 2026Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Feb 15, 2026Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- A toolkit for visualizations in materials informatics.☆300Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆226Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆138Updated this week
- ⚛ download and manipulate atomistic datasets☆48Nov 25, 2025Updated 3 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- Compute neighbor lists for atomistic systems☆74Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆250Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆84Dec 17, 2025Updated 2 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated last month
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Jan 28, 2026Updated last month
- jobflow is a library for writing computational workflows.☆118Feb 24, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆448Feb 14, 2026Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- Band structure unfolding made easy!☆61Feb 8, 2026Updated 3 weeks ago
- Torch-native, batchable, atomistic simulations.☆421Updated this week
- ☆42Feb 13, 2026Updated 2 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Defect analysis modules for pymatgen☆61Feb 23, 2026Updated last week
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- scalable molecular simulation☆140Oct 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
- Python package to interact with high-dimensional representations of the chemical elements☆50Feb 23, 2026Updated last week
- ☆42Feb 14, 2026Updated 2 weeks ago
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 3 months ago