QuantumLab-ZY / HamGNNLinks
An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
☆158Updated last week
Alternatives and similar repositories for HamGNN
Users that are interested in HamGNN are comparing it to the libraries listed below
Sorting:
- ☆112Updated last week
- MACE foundation models (MP, OMAT, mh-1)☆197Updated 2 months ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆33Updated 2 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆234Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆112Updated last week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆132Updated last week
- Deep neural networks for density functional theory Hamiltonian.☆319Updated last year
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆66Updated last month
- ab-initio nonadiabatic molecular dynamics program☆117Updated last year
- ☆63Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆217Updated this week
- Anharmonic Lattice Dynamics☆170Updated this week
- scripts to load all data from ICSD, Materials Project, and OQMD☆67Updated 3 years ago
- CrySPY is a crystal structure prediction tool written in Python.☆145Updated 4 months ago
- Heavyweight plotting tools for ab initio calculations☆241Updated 9 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆100Updated this week
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- ASE interface for fully constant potential with VASP☆42Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆185Updated 2 weeks ago
- ☆101Updated last year
- Solvation model for the plane wave DFT code VASP.☆171Updated 4 months ago
- band plot using python matplotlib☆179Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆82Updated last month
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- A collection of Neural Network Models for chemistry☆183Updated this week
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆30Updated last year
- ☆75Updated 9 months ago
- A python interface of NEP☆68Updated 3 months ago
- Statistical Mechanics on Lattices☆92Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆136Updated 4 months ago