psi4 / psi4numpyLinks
Combining Psi4 and Numpy for education and development.
☆380Updated last year
Alternatives and similar repositories for psi4numpy
Users that are interested in psi4numpy are comparing it to the libraries listed below
Sorting:
- A repository for quantum chemistry basis sets☆184Updated 3 months ago
- i-PI: a universal force engine☆278Updated 3 weeks ago
- Parsers and algorithms for computational chemistry logfiles☆378Updated last week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆176Updated 3 weeks ago
- general GTO integrals for quantum chemistry☆233Updated 2 months ago
- n2p2 - A Neural Network Potential Package☆240Updated 7 months ago
- Geometry optimization code that includes the TRIC coordinate system☆189Updated last month
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆155Updated last year
- A code to generate atomic structure with symmetry☆340Updated this week
- DFTB+ general package for performing fast atomistic simulations☆394Updated last week
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆175Updated 3 months ago
- Files used in TMP Chem videos on computational chemistry☆234Updated 5 years ago
- C library for finding and handling crystal symmetries☆338Updated last week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆191Updated 2 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆200Updated last month
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆446Updated last month
- Molecular Orbital PACkage☆159Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆338Updated last month
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆372Updated this week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- Molecular structure optimizer☆126Updated 2 years ago
- A Schema for Quantum Chemistry☆101Updated 2 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆140Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆277Updated 3 months ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Updated last year
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 8 months ago
- Semiempirical Extended Tight-Binding Program Package☆713Updated 2 months ago
- Python module for quantum chemistry☆74Updated this week
- C++ Programming Tutorial in Chemistry☆514Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆150Updated last year