pfnet-research / charge_transfer_nnp
Graph neural network potential with charge transfer
☆34Updated 2 years ago
Alternatives and similar repositories for charge_transfer_nnp:
Users that are interested in charge_transfer_nnp are comparing it to the libraries listed below
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆69Updated 2 years ago
- MACE-OFF23 models☆32Updated 3 weeks ago
- ☆28Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆45Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆35Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 5 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆40Updated 4 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Sparse Gaussian Process Potentials☆27Updated 7 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆33Updated this week
- ☆24Updated 10 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆72Updated 3 months ago
- Active Learning for Machine Learning Potentials☆49Updated 9 months ago
- Original implementation of CSPML☆23Updated last month
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 6 months ago
- ☆48Updated last month
- add the influence of external field to REANN model☆23Updated 5 months ago
- tmQM dataset files☆47Updated 6 months ago
- Implementing PaiNN in Pytorch Geometric☆13Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆35Updated last week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 8 months ago
- Official implementation of DeepDFT model☆70Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆17Updated 5 months ago
- Metadynamics code on the G-space.☆14Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆20Updated 2 weeks ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆16Updated 2 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- MLP training for molecular systems☆42Updated this week