QuantumLab-ZY / HamGNNLinks
An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
☆111Updated 2 weeks ago
Alternatives and similar repositories for HamGNN
Users that are interested in HamGNN are comparing it to the libraries listed below
Sorting:
- ☆105Updated 2 years ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 3 months ago
- MACE foundation models (MP, OMAT, Matpes)☆139Updated last month
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆62Updated 5 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆201Updated 2 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆101Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆124Updated 2 weeks ago
- ab-initio nonadiabatic molecular dynamics program☆111Updated last year
- Anharmonic Lattice Dynamics☆159Updated this week
- scripts to load all data from ICSD, Materials Project, and OQMD☆64Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆191Updated 2 weeks ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆84Updated 2 weeks ago
- band plot using python matplotlib☆171Updated 9 months ago
- Deep neural networks for density functional theory Hamiltonian.☆287Updated 10 months ago
- A python interface of NEP☆61Updated 8 months ago
- ☆61Updated 8 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆135Updated last month
- Phonon anharmonicity analysis from molecular dynamics☆130Updated 9 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated 3 weeks ago
- Concentric Approximation - Non-adiabatic Coupling☆24Updated 6 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆90Updated 9 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆173Updated 3 weeks ago
- Automatic generation of crystal structure descriptions.☆123Updated this week
- Heavyweight plotting tools for ab initio calculations☆227Updated 3 months ago
- ASE interface for fully constant potential with VASP☆35Updated 10 months ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated last year
- Electronic transport properties from first-principles calculations☆155Updated 2 weeks ago
- atomate2 is a library of computational materials science workflows☆238Updated this week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆68Updated this week