RimoAccelerator / KST48Links
☆20Updated 7 months ago
Alternatives and similar repositories for KST48
Users that are interested in KST48 are comparing it to the libraries listed below
Sorting:
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- ☆37Updated 2 years ago
- 浙江大学王林军课题组入门指南☆79Updated 5 years ago
- ☆62Updated 8 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated 3 weeks ago
- cp2k postprocessing tools☆69Updated 3 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated this week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- ☆26Updated 3 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆54Updated last month
- Tutorials on CP2K calculations☆55Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- 收集了一些计算化学相关的推荐资料。☆26Updated 8 months ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 5 months ago
- Gromacs to Lammps simulation converter☆83Updated last year
- Python tools to handle CP2K output files☆40Updated last week
- ☆33Updated 10 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 6 months ago
- Master Equation system solver for determining (P,T)-dependent phenomenological rate constants☆22Updated 2 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆55Updated 6 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Python Cp2k interface☆97Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated 2 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆97Updated 6 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- ☆110Updated 2 years ago
- ☆60Updated 4 months ago
- ☆30Updated last year
- ab-initio nonadiabatic molecular dynamics program☆112Updated last year