GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
☆72Jul 25, 2026Updated last month
Alternatives and similar repositories for gptff
Users that are interested in gptff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 2nd generation of the Deep Potential GENerator☆43Updated this week
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆16Jun 3, 2026Updated 2 months ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆41Jul 15, 2026Updated last month
- byteff source code☆88Feb 26, 2025Updated last year
- This repository contains the official PyTorch implementation of MatRIS.☆44Nov 7, 2025Updated 9 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.
- pyCSH: automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures.☆13Jun 26, 2024Updated 2 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆401Feb 19, 2026Updated 6 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆49Aug 12, 2026Updated 2 weeks ago
- DeePMD-kit plugin for various graph neural network models☆56Updated this week
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆589Aug 20, 2026Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆34Aug 13, 2026Updated 2 weeks ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆130Updated this week
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- 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.
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jun 28, 2026Updated 2 months ago
- A Python package for manipulating atomistic data of software in computational science☆254Updated this week
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 2 months ago
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 2 months ago
- Data efficient active learning for machine learning potentials☆19Jul 31, 2026Updated 3 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆78Updated this week
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆13Dec 8, 2023Updated 2 years ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆17Updated this week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years 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.
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆63May 27, 2026Updated 3 months ago
- ☆45Apr 13, 2026Updated 4 months ago
- Ab initio tight binding simuation package☆41Jul 3, 2026Updated last month
- Deep Potential Evolution Accelerator☆37Jul 7, 2026Updated last month
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆97Aug 16, 2026Updated 2 weeks ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆188Jan 7, 2026Updated 7 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆270Jul 22, 2026Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated last year
- ☆15Feb 17, 2025Updated last year
- 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.
- ☆15Dec 4, 2024Updated last year
- Graphics Processing Units Molecular Dynamics☆828Updated this week
- add the influence of external field to REANN model☆30Sep 20, 2024Updated last year
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,331Updated this week
- Torch-native, batchable, atomistic simulations.☆487Aug 21, 2026Updated last week
- MACE-OFF23 models☆75Jan 29, 2025Updated last year
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆17Jan 6, 2026Updated 7 months ago