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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Jun 2, 2026Updated last week
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250Updated this week
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 6 months ago
- A software for automating materials science computations☆38Apr 20, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- This repository contains the official PyTorch implementation of MatRIS.☆38Nov 7, 2025Updated 7 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆45Updated this week
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆10Jul 8, 2025Updated 11 months 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 …☆26May 5, 2026Updated last month
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆63May 27, 2026Updated 2 weeks ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆75Apr 5, 2026Updated 2 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆11Aug 30, 2024Updated last year
- MACE_Osaka24 models☆27Apr 15, 2026Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆60Jan 22, 2026Updated 4 months ago
- ☆17May 12, 2025Updated last year
- Atomistic simulation hands on tutorial on Matlantis☆64Aug 7, 2025Updated 10 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆33Jul 28, 2025Updated 10 months ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 9 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.
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 5 months ago
- Build neural networks for machine learning force fields with JAX☆136Jun 2, 2025Updated last year
- Repository to host supporting information and code samples for Accelerated DFT☆38Apr 29, 2025Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Learning energy decompositions for partial inference in GFlowNets☆16Jun 4, 2024Updated 2 years ago
- Graph generation with K2-trees (ICLR 2024)☆12Mar 19, 2024Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆25May 26, 2026Updated 2 weeks ago
- ☆66Dec 9, 2024Updated last year
- Diffusion models for disordered materials☆20Nov 18, 2025Updated 6 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆14Nov 15, 2023Updated 2 years ago
- ☆18Sep 12, 2023Updated 2 years ago
- Python interface for the zeo++ package☆18Jun 1, 2026Updated last week
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 months ago
- protein folding app running on modal☆39May 30, 2026Updated last week