This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework
☆40Oct 25, 2023Updated 2 years ago
Alternatives and similar repositories for MLFF-Framework
Users that are interested in MLFF-Framework are comparing it to the libraries listed below
Sorting:
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Updated this week
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆233Mar 15, 2026Updated last week
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 4 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆28Nov 7, 2025Updated 4 months ago
- A software for automating materials science computations☆33Oct 22, 2025Updated 5 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Mar 3, 2026Updated 2 weeks ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Mar 5, 2026Updated 2 weeks ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆55Nov 26, 2025Updated 3 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆70Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 weeks ago
- Tools for machine learnt interatomic potentials☆44Updated this week
- ☆11Aug 30, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- MACE_Osaka24 models☆26Dec 19, 2024Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated 2 months ago
- ☆17May 12, 2025Updated 10 months ago
- Atomistic simulation hands on tutorial on Matlantis☆65Aug 7, 2025Updated 7 months ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆30Jul 28, 2025Updated 7 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 7 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆37Apr 29, 2025Updated 10 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- Build neural networks for machine learning force fields with JAX☆133Jun 2, 2025Updated 9 months ago
- Learning energy decompositions for partial inference in GFlowNets☆16Jun 4, 2024Updated last year
- Graph generation with K2-trees (ICLR 2024)☆12Mar 19, 2024Updated 2 years ago
- ☆64Dec 9, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- ☆18Sep 12, 2023Updated 2 years ago
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 7 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆43Oct 17, 2025Updated 5 months ago
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 3 years ago
- protein folding app running on modal☆25Mar 15, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- A text-guided diffusion model for crystal structure generation☆77May 30, 2025Updated 9 months ago