YoshioNishimoto / sandboxLinks
PySCFのチュートリアルです。
☆12Updated last week
Alternatives and similar repositories for sandbox
Users that are interested in sandbox are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 weeks ago
- Atomistic simulation hands on tutorial on Matlantis☆49Updated last month
- ☆25Updated 2 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆16Updated last year
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Updated last year
- Live Debian GNU/Linux System for MateriApps Applications☆57Updated 2 months ago
- 「機械学習による分子最適化」のサポートページ☆12Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated 10 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆79Updated 7 months ago
- ☆10Updated 4 months ago
- ab-Initio Configuration Sampling tool kit (abICS)☆17Updated last month
- Automated crystal structure analysis based on blackbox optimisation☆32Updated 8 months ago
- An example to implement PBC SCF☆14Updated 7 years ago
- CrySPY is a crystal structure prediction tool written in Python.☆133Updated last week
- MACE_Osaka24 models☆15Updated 6 months ago
- XenonPy is a Python Software for Materials Informatics☆141Updated last year
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization☆76Updated last week
- Python quantum chemistry (experimental and test routines)☆12Updated 4 years ago
- Course material for an undergraduate quantum chemistry lab class☆50Updated 10 months ago
- 分子動力学法ステップ・バイ・ステップ☆15Updated 5 years ago
- Hartree-Fock Python☆18Updated 2 years ago
- ☆34Updated 3 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- optking: A molecular geometry optimization program☆23Updated 5 months ago
- COMBO for Python 3☆33Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month