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☆19Updated 4 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 10 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 11 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆34Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- ☆36Updated 6 years ago
- Occupation matrix control modification VASP☆53Updated 6 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Updated 5 months ago
- quick analysis of vasp calculation☆38Updated last year
- MRH's research code☆25Updated last week
- GUI4dft - first free SIESTA oriented GUI☆27Updated last week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Updated 2 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Updated 5 years ago
- ☆15Updated 3 years ago
- Pythonic electronic structure theory.☆23Updated last week
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆64Updated this week
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- Site-Occupation Disorder☆49Updated 9 months ago
- ☆39Updated last month
- Modeling and Crystallographic Utilities☆52Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 2 weeks ago
- Ab initio tight binding simuation package☆38Updated 2 months ago
- ☆75Updated 9 months ago
- Tutorials showcasing various capabilities of Libra☆24Updated this week