mrchem

Molecular simulator

A numerical real-space code for molecular electronic structure calculations.

MultiResolution Chemistry

GitHub

30 stars
9 watching
21 forks
Language: C++
last commit: 17 days ago
c-plus-pluschemistrycomputational-chemistrydensity-functional-theorymultiwaveletsphysicspython

Related projects:

Repository Description Stars
lammps/lammps A parallel molecular dynamics simulation code designed to efficiently run on multiple computers. 2,239
choderalab/openmmtools A toolkit providing tools and methods for simulating molecular systems using the OpenMM engine 251
pcmsolver/pcmsolver An API for the Polarizable Continuum Model used to simulate molecular interactions in a polarized continuum environment. 33
mrpt/mvsim A lightweight simulator for 2D vehicles and robots with realistic dynamics and sensor simulations. 299
cgohlke/molmass Calculates molecular properties from chemical formulas 58
choderalab/perses An open-source project that uses simulation methods to explore chemical and mutational space for molecular design. 181
mcs07/molvs Tool for validating and standardizing chemical structures to improve data quality and facilitate comparisons. 159
materialsvirtuallab/maml A toolkit for machine learning in materials science, enabling the development of predictive models and simulations. 369
acellera/htmd A programmable platform for simulating molecular interactions and automating data analysis in molecular discovery 260
digital-chemistry-laboratory/morfeus A Python package for calculating molecular features. 164
radis/radis A software framework for calculating high-resolution infrared molecular spectra 214
drorlab/atom3d Enables machine learning on three-dimensional molecular structure by providing tools and datasets for working with 3D molecular data 303
geem-lab/overreact An in-silico lab for automating quantum chemical microkinetic simulations of complex chemical reactions 51
gromacs/gromacs Software toolkit for molecular simulation using C++ 714
scm-nv/plams A toolkit for automating molecular simulation workflows and post-processing computational chemistry calculations. 67