YoshioNishimoto / sandbox
PySCFのチュートリアルです。
☆11Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for sandbox
- ☆31Updated 3 weeks ago
- ☆17Updated 2 years ago
- Atomistic simulation hands on tutorial on Matlantis☆32Updated last year
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆14Updated 7 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆22Updated 2 months ago
- ☆30Updated 2 years ago
- CrySPY is a crystal structure prediction tool written in Python.☆115Updated 5 months ago
- Live Debian GNU/Linux System for MateriApps Applications☆53Updated 3 months ago
- Japanese translation of "Deep learning for molecules and materials book"☆13Updated 2 years ago
- Automated crystal structure analysis based on blackbox optimisation☆25Updated 3 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆38Updated 5 months ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆16Updated 10 months ago
- COMBO for Python 3☆33Updated last year
- Computing anomalous Hall conductivity in OpenMX☆11Updated last year
- ab-Initio Configuration Sampling tool kit (abICS)☆15Updated this week
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆16Updated this week
- optking: A molecular geometry optimization program☆20Updated 2 months ago
- VASP Integrated Supporting Environment☆19Updated 7 months ago
- XenonPy is a Python Software for Materials Informatics☆138Updated 3 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆67Updated 2 months ago
- A Python library for crystallographic symmetry operations and Symmetry-Adapted Multipole Basis (SAMB).☆8Updated 3 weeks ago
- A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)☆23Updated last year
- PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization☆68Updated 2 months ago
- 分子動力学法ステップ・バイ・ステップ☆15Updated 5 years ago
- A... M... L...☆47Updated 2 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆43Updated 2 years ago
- ☆32Updated last week
- Python implementation of Tully's Fewest Switches Surface Hopping☆17Updated last month
- 分子動力学法の理論と実装(集中講義ノート)☆29Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆39Updated last month