GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
☆68Mar 19, 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:
- Fine-tuning and distillation workflow for pretrained atomic potentials☆35Feb 11, 2026Updated 2 months ago
- 2nd generation of the Deep Potential GENerator☆40Updated this week
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Updated this week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆529Apr 7, 2026Updated last week
- byteff source code☆82Feb 26, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆378Feb 19, 2026Updated last month
- DeePMD-kit plugin for various graph neural network models☆54Apr 6, 2026Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆42Mar 3, 2026Updated last month
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Apr 10, 2026Updated last week
- A Python package for manipulating atomistic data of software in computational science☆245Updated 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
- ☆16Feb 17, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 2 months ago
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆25Feb 14, 2025Updated last year
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆15Dec 8, 2023Updated 2 years ago
- MACE foundation models (MP, OMAT, mh-1)☆225Feb 23, 2026Updated last month
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆90Feb 11, 2026Updated 2 months ago
- ☆48Updated this week
- ☆45Updated this week
- This repository contains the official PyTorch implementation of MatRIS.☆33Nov 7, 2025Updated 5 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆65Updated this week
- A package to process electrochemical results from atomistic simulations.☆16Jul 14, 2025Updated 9 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated 9 months ago
- Deep Potential Evolution Accelerator☆25Apr 7, 2026Updated last week
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆183Jan 7, 2026Updated 3 months ago
- Graphics Processing Units Molecular Dynamics☆752Updated this week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆117Apr 3, 2026Updated 2 weeks ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Feb 13, 2026Updated 2 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆48Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆192Apr 7, 2026Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 6, 2026Updated last week
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆17Apr 10, 2026Updated last week
- Torch-native, batchable, atomistic simulations.☆446Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,145Apr 6, 2026Updated last week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆197Feb 5, 2026Updated 2 months ago