Xiaoxun-Gong / DeepH-E3
☆93Updated 2 years ago
Alternatives and similar repositories for DeepH-E3:
Users that are interested in DeepH-E3 are comparing it to the libraries listed below
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆96Updated last week
- DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.☆75Updated last week
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 7 months ago
- ☆58Updated 4 months ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆22Updated 5 months ago
- Extended DeepH (xDeepH) method for magnetic materials.☆37Updated last year
- MACE foundation models (MP, OMAT, Matpes)☆103Updated last month
- Defect structure-searching employing chemically-guided bond distortions☆92Updated last week
- Deep neural networks for density functional theory Hamiltonian.☆13Updated last year
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆52Updated last month
- ab-initio nonadiabatic molecular dynamics program☆104Updated 11 months ago
- Generating Deep Potential with Python☆66Updated last week
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆47Updated last year
- A Python library and command line interface for automated free energy calculations☆76Updated 2 weeks ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- ☆83Updated 5 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆182Updated this week
- Deep neural networks for density functional theory Hamiltonian.☆277Updated 7 months ago
- ☆73Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆79Updated last week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆115Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆86Updated 8 months ago
- A collection of Nerual Network Models for chemistry☆123Updated last month
- CrySPY is a crystal structure prediction tool written in Python.☆128Updated 11 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆172Updated this week
- Automatic generation of crystal structure descriptions.☆115Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆85Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 10 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month