Xiaoxun-Gong / DeepH-E3Links
☆110Updated 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
Sorting:
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆156Updated this week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆95Updated 2 weeks ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆32Updated last month
- ☆62Updated last year
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆28Updated last year
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆65Updated 2 weeks ago
- Extended DeepH (xDeepH) method for magnetic materials.☆40Updated 2 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Updated 4 months ago
- MACE foundation models (MP, OMAT, Matpes)☆187Updated last month
- ☆101Updated last year
- ☆13Updated 9 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated last month
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆78Updated 3 weeks ago
- ☆113Updated this week
- A collection of Neural Network Models for chemistry☆175Updated last month
- CrySPY is a crystal structure prediction tool written in Python.☆144Updated 3 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- Defect structure-searching employing chemically-guided bond distortions☆111Updated this week
- Deep neural networks for density functional theory Hamiltonian.☆311Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- ☆53Updated this week
- Automatic generation of crystal structure descriptions.☆126Updated this week
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- ☆44Updated last year
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Updated 8 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year