add the influence of external field to REANN model
☆25Sep 20, 2024Updated last year
Alternatives and similar repositories for FIREANN
Users that are interested in FIREANN are comparing it to the libraries listed below
Sorting:
- ☆64Dec 9, 2024Updated last year
- Generating Deep Potential with Python☆72Feb 27, 2026Updated last week
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated last month
- ☆43Updated this week
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 3 months ago
- Deep Potential Evolution Accelerator☆23Updated this week
- MCMC-based algorithm for sampling surface reconstructions☆39Mar 1, 2026Updated last week
- ☆21Nov 29, 2021Updated 4 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 11 months ago
- Neural force field learning toolkit☆14Dec 22, 2025Updated 2 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆34Updated this week
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- A 22.9 million carbon atom dataset☆15Mar 7, 2023Updated 3 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 6 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated last week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Updated this week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85May 6, 2022Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Feb 23, 2026Updated 2 weeks 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
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆23Jul 14, 2023Updated 2 years ago
- More efficient and faster version of pyscal☆28Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- DeePMD-kit plugin for various graph neural network models☆53Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆23Aug 31, 2025Updated 6 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 5 months ago
- high dimensional neural network potential☆23Dec 8, 2022Updated 3 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆55Nov 26, 2025Updated 3 months ago
- A python interface of NEP☆68Oct 27, 2025Updated 4 months ago
- A software for automating materials science computations☆33Oct 22, 2025Updated 4 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆153Jun 27, 2024Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆61Sep 19, 2025Updated 5 months ago
- ☆28Nov 4, 2024Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆76Feb 27, 2026Updated last week
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆66Dec 22, 2025Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago