QuantumLab-ZY / HamGNNLinks
An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
☆125Updated last week
Alternatives and similar repositories for HamGNN
Users that are interested in HamGNN are comparing it to the libraries listed below
Sorting:
- ☆108Updated 2 years ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 5 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆65Updated 7 months ago
- MACE foundation models (MP, OMAT, Matpes)☆153Updated last month
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆90Updated last month
- ☆62Updated 10 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆218Updated last week
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆28Updated 11 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated 3 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆108Updated last week
- Tutorials related to GPUMD☆58Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆197Updated this week
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- Deep neural networks for density functional theory Hamiltonian.☆299Updated last year
- Anharmonic Lattice Dynamics☆162Updated 2 weeks ago
- ☆99Updated 11 months ago
- A python interface of NEP☆63Updated this week
- ASE interface for fully constant potential with VASP☆36Updated last year
- Heavyweight plotting tools for ab initio calculations☆231Updated 5 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated last month
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆93Updated last week
- cp2k postprocessing tools☆71Updated 5 months ago
- ☆67Updated 6 months ago
- Phonon anharmonicity analysis from molecular dynamics☆133Updated 3 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆74Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆150Updated last year
- scripts to load all data from ICSD, Materials Project, and OQMD☆66Updated 3 years ago
- ☆104Updated this week
- Concentric Approximation - Non-adiabatic Coupling☆25Updated 8 months ago