Materials science with Python at the atomic-scale
β233Apr 8, 2026Updated this 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¦β95Updated this week
- Compute neighbor lists for atomistic systemsβ74Updated this week
- A python library for calculating materials properties from the PESβ136Apr 6, 2026Updated last week
- python workflow toolkitβ43Dec 23, 2025Updated 3 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β218Updated this week
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- β download and manipulate atomistic datasetsβ49Nov 25, 2025Updated 4 months ago
- Library for Crystal Symmetry in Rustβ70Apr 7, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.β453Apr 6, 2026Updated last week
- pyiron - an integrated development environment (IDE) for computational materials science.β443Oct 13, 2025Updated 6 months ago
- Code for automated fitting of machine learned interatomic potentials.β144Updated this week
- train and use graph-based ML models of potential energy surfacesβ122Mar 9, 2026Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.β80Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentialsβ34Dec 4, 2023Updated 2 years ago
- A code to generate atomic structure with symmetryβ360Apr 6, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available β’ AdRun AI, ML, and HPC workloads on powerful cloud GPUsβwithout limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.ioβ390Mar 31, 2026Updated 2 weeks ago
- Computing representations for atomistic machine learningβ79Apr 2, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)β89Mar 6, 2026Updated last month
- β107Feb 23, 2026Updated last month
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPSβ93Dec 5, 2025Updated 4 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentialsβ890Mar 25, 2026Updated 2 weeks ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.β260Jul 18, 2024Updated last year
- Chemical intuition for surface science in a package.β58Mar 30, 2026Updated 2 weeks ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β256Apr 6, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial β’ AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- jobflow is a library for writing computational workflows.β120Apr 6, 2026Updated last week
- Active Learning for Machine Learning Potentialsβ67Feb 3, 2026Updated 2 months ago
- scalable molecular simulationβ141Mar 30, 2026Updated 2 weeks ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.govβ377Feb 19, 2026Updated last month
- Phonon codeβ473Updated this week
- Torch-native, batchable, atomistic simulations.β444Updated this week
- Graph deep learning library for materialsβ530Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defecβ¦β244Apr 3, 2026Updated last week
- An interactive structure/property explorer for materials and moleculesβ174Apr 2, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSimβ85Jul 14, 2025Updated 9 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β241Apr 7, 2026Updated last week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations β¦β29Sep 28, 2020Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculationsβ23Nov 8, 2022Updated 3 years ago
- atomate2 is a library of computational materials science workflowsβ293Apr 7, 2026Updated last week
- Statistical Mechanics on Latticesβ94Apr 6, 2026Updated last week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational β¦β17Jun 5, 2023Updated 2 years ago