tmpchem / computational_chemistryLinks
Files used in TMP Chem videos on computational chemistry
☆230Updated 5 years ago
Alternatives and similar repositories for computational_chemistry
Users that are interested in computational_chemistry are comparing it to the libraries listed below
Sorting:
- molSimplify code☆194Updated this week
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆116Updated 3 years ago
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆259Updated 3 weeks ago
- Molecular Orbital PACkage☆147Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- automated reaction profile generation☆184Updated 2 weeks ago
- Conversion tool for molecular simulations☆205Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- Tool to build force field input files for molecular simulation☆172Updated 4 months ago
- Combining Psi4 and Numpy for education and development.☆370Updated last year
- eChem: Jupyter book on theoretical chemistry☆107Updated last week
- n2p2 - A Neural Network Potential Package☆236Updated 4 months ago
- Parsers and algorithms for computational chemistry logfiles☆367Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 5 months ago
- Collective variables library for molecular simulation and analysis programs☆227Updated last week
- Molecular structure optimizer☆122Updated 2 years ago
- A repository for quantum chemistry basis sets☆176Updated 4 months ago
- A collection of Nerual Network Models for chemistry☆149Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆82Updated 2 weeks ago
- VMD plugin for manipulating topology information☆37Updated last month
- An open-source Python package for creating fast and accurate interatomic potentials.☆329Updated last month
- i-PI: a universal force engine☆266Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆115Updated 3 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆260Updated 2 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆160Updated last week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆164Updated 3 weeks ago
- Packmol - Initial configurations for molecular dynamics simulations☆284Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆266Updated 7 months ago