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 month
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆261Updated this week
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months 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.
- ☆11Aug 30, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 3 weeks ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 8 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 2 months ago
- Enhanced sampling in the representation space of atomistic neural networks.☆15Updated this week
- Repository to host supporting information and code samples for Accelerated DFT☆38Apr 29, 2025Updated last year
- ☆17May 12, 2025Updated last year
- A software for automating materials science computations☆40Apr 20, 2026Updated 3 months ago
- ☆19Nov 3, 2025Updated 8 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆47Jul 7, 2026Updated 2 weeks 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
- ☆18Feb 26, 2026Updated 4 months ago
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 10 months ago
- Web-based dashboard for managing multiple Claude Code sessions across local and remote machines☆17Apr 7, 2026Updated 3 months ago
- Build neural networks for machine learning force fields with JAX☆137Jun 2, 2025Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆73Jun 30, 2026Updated 3 weeks ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- Tools for machine learnt interatomic potentials☆49Updated this week
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆18May 26, 2026Updated last month
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆15Nov 15, 2023Updated 2 years ago
- Learning energy decompositions for partial inference in GFlowNets☆16Jun 4, 2024Updated 2 years ago
- ☆67Dec 9, 2024Updated last year
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- Graph generation with K2-trees (ICLR 2024)☆12Mar 19, 2024Updated 2 years ago
- Atomistic simulation hands on tutorial on Matlantis☆65Aug 7, 2025Updated 11 months ago
- 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.
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 7 months ago
- Diffusion models for disordered materials☆21Nov 18, 2025Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆69Jul 13, 2026Updated last week
- ☆18Sep 12, 2023Updated 2 years ago
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆16Jan 6, 2026Updated 6 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 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 2 months ago