CrawfordGroup / ProgrammingProjectsLinks
C++ Programming Tutorial in Chemistry
☆514Updated 2 years ago
Alternatives and similar repositories for ProgrammingProjects
Users that are interested in ProgrammingProjects are comparing it to the libraries listed below
Sorting:
- Combining Psi4 and Numpy for education and development.☆380Updated last year
- DFTB+ general package for performing fast atomistic simulations☆396Updated last week
- general GTO integrals for quantum chemistry☆233Updated 2 months ago
- i-PI: a universal force engine☆278Updated 3 weeks ago
- A repository for quantum chemistry basis sets☆184Updated this week
- n2p2 - A Neural Network Potential Package☆240Updated 7 months ago
- Semiempirical Extended Tight-Binding Program Package☆713Updated 2 months ago
- Parsers and algorithms for computational chemistry logfiles☆379Updated this week
- A code to generate atomic structure with symmetry☆340Updated last week
- Files used in TMP Chem videos on computational chemistry☆234Updated 5 years ago
- ☆226Updated 5 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆277Updated 3 months ago
- C library for finding and handling crystal symmetries☆340Updated this week
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆252Updated 2 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆200Updated last month
- Tool to build force field input files for molecular simulation☆182Updated 8 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆251Updated 6 months ago
- 收集了一些计算化学相关的推荐资料。☆27Updated 10 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆338Updated last month
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆326Updated 5 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆372Updated last week
- Official repository of the Wannier90 code☆288Updated 6 months ago
- 《现代量子化学》汉化版☆157Updated last month
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆302Updated 2 months ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆216Updated this week
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆175Updated 3 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆177Updated 9 years ago
- Phonon code☆431Updated this week
- Packmol - Initial configurations for molecular dynamics simulations☆306Updated last week
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆159Updated 2 years ago