Lyle-zhang / AmespLinks
Amateurish molecular electronic structure program.(for linux)
☆23Updated 9 years ago
Alternatives and similar repositories for Amesp
Users that are interested in Amesp are comparing it to the libraries listed below
Sorting:
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆20Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆34Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- ☆45Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Updated 6 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Updated 5 years ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 10 months ago
- ☆36Updated 6 years ago
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Occupation matrix control modification VASP☆53Updated 6 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 3 weeks ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Updated 2 years ago
- GUI4dft - first free SIESTA oriented GUI☆28Updated 2 weeks ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated last year
- Site-Occupation Disorder☆49Updated 10 months ago
- Pythonic electronic structure theory.☆23Updated this week
- ☆53Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆46Updated 9 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated this week
- Tutorials showcasing various capabilities of Libra☆24Updated last week
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- ☆15Updated 3 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆64Updated this week
- WEST code☆31Updated 6 months ago
- Modeling and Crystallographic Utilities☆52Updated 2 years ago