A collection of files related to machine learning force fields
☆25Oct 25, 2023Updated 2 years ago
Alternatives and similar repositories for MLFF
Users that are interested in MLFF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 7 months ago
- materials science related animations☆13Jan 9, 2025Updated last year
- Reproduction of CGCNN for predicting material properties☆27Jul 7, 2026Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jul 13, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated 2 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated 3 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- Python package to analyse the structural dynamics of perovskites☆56Jul 4, 2026Updated 2 weeks ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆52Jul 14, 2026Updated last week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 2 weeks ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- Intelligent Scientific Agent for Materials Design☆24Jun 29, 2026Updated 3 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated last month
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Jun 2, 2026Updated last month
- A RL framework for Crystal Structure Generation using GRPO☆59May 14, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- A python library for calculating materials properties from the PES☆148Jul 10, 2026Updated last week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated 2 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 3 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 3 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 7 months ago
- Python interface for the zeo++ package☆18Jun 25, 2026Updated 3 weeks ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ab-Initio Configuration Sampling tool kit (abICS)☆20Jun 22, 2026Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 10 months ago
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Generate symmetrized force constants☆29Jul 14, 2026Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- ☆17Mar 24, 2025Updated last year