lmj1029123 / SingleNN
SingleNN, a NN potential for energy and forces
☆9Updated 3 years ago
Alternatives and similar repositories for SingleNN:
Users that are interested in SingleNN are comparing it to the libraries listed below
- A software for automating materials science computations☆30Updated last month
- Mirror of http://zeoplusplus.org/☆8Updated 6 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- ☆25Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆60Updated 6 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Local Environment-based Atomic Features☆11Updated 3 months ago
- Official Repository of the Optados code☆21Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆16Updated 7 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated last week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- ☆26Updated 3 years ago
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated 2 weeks ago
- Robust NN MD simulator☆20Updated last year
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆62Updated 6 months ago
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆22Updated 2 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 8 months ago
- ☆18Updated 6 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆12Updated last year
- Corresponding dataset and tools for the AdsorbML manuscript.☆40Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 8 months ago