RimoAccelerator / KST48Links
☆20Updated 9 months ago
Alternatives and similar repositories for KST48
Users that are interested in KST48 are comparing it to the libraries listed below
Sorting:
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆67Updated 2 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- ☆37Updated 2 years ago
- ☆62Updated 11 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- 浙江大学王林军课题组入门指南☆82Updated 5 years ago
- ☆28Updated 3 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆60Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆45Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated last week
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- ☆52Updated last week
- cp2k postprocessing tools☆71Updated 5 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…☆75Updated 5 months ago
- ☆36Updated last year
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week
- Python-based plane wave density functional theory code for educational purposes☆33Updated 7 months ago
- Master Equation system solver for determining (P,T)-dependent phenomenological rate constants☆24Updated last month
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆99Updated 8 months ago
- A repository for quantum chemistry basis sets☆184Updated last week
- ☆48Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- 收集了一些计算化学相关的推荐资料。☆27Updated 10 months ago
- Python tools to handle CP2K output files☆42Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 9 months ago
- ☆33Updated last year
- LAMMPS interface for phonon calculations using phonopy☆88Updated this week
- Open-source stochastic GW software☆13Updated 6 months ago