A collection of files related to machine learning force fields
☆22Oct 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.☆16Dec 19, 2025Updated 4 months ago
- materials science related animations☆13Jan 9, 2025Updated last year
- Python interface for the zeo++ package☆18Aug 15, 2025Updated 8 months ago
- Reproduction of CGCNN for predicting material properties☆27Apr 6, 2026Updated 3 weeks 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.
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆83Apr 15, 2026Updated 2 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆45Feb 24, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- 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 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
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆51Apr 24, 2026Updated last week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Python package to analyse the structural dynamics of perovskites☆51Jan 14, 2026Updated 3 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Mar 27, 2026Updated last month
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A python library for calculating materials properties from the PES☆138Updated this week
- 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
- 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.
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 4 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated last year
- ab-Initio Configuration Sampling tool kit (abICS)☆20Dec 13, 2025Updated 4 months ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 8 months ago
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- ☆17Mar 24, 2025Updated last year
- The latest documentation for the Materials Project.☆13Apr 22, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Defect structure-searching employing chemically-guided bond distortions☆120Apr 22, 2026Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆32Jan 12, 2026Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- atomate2 is a library of computational materials science workflows☆298Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Apr 23, 2026Updated last week
- A RL framework for Crystal Structure Generation using GRPO☆43Feb 8, 2026Updated 2 months ago