mrchem
Molecular simulator
A numerical real-space code for molecular electronic structure calculations.
MultiResolution Chemistry
30 stars
9 watching
22 forks
Language: C++
last commit: 3 months ago c-plus-pluschemistrycomputational-chemistrydensity-functional-theorymultiwaveletsphysicspython
Related projects:
Repository | Description | Stars |
---|---|---|
| A parallel molecular dynamics simulation software package | 2,274 |
| A toolkit providing tools and methods for simulating molecular systems using the OpenMM engine | 255 |
| An API for the Polarizable Continuum Model used to simulate molecular interactions in a polarized continuum environment. | 33 |
| Simulates vehicle and robot dynamics in various environments | 302 |
| Calculates molecular properties from chemical formulas | 58 |
| An open-source software project exploring chemical space through advanced simulation methods and ensemble techniques. | 183 |
| Tool for validating and standardizing chemical structures to improve data quality and facilitate comparisons. | 163 |
| A toolkit for machine learning in materials science, enabling the development of predictive models and simulations. | 376 |
| A programmable platform for automating molecular simulations and data analysis in drug discovery. | 261 |
| A Python package for calculating molecular features. | 165 |
| A software framework for calculating high-resolution infrared molecular spectra | 218 |
| Enables machine learning on three-dimensional molecular structure by providing tools and datasets for working with 3D molecular data | 303 |
| An in-silico lab for automating quantum chemical microkinetic simulations of complex chemical reactions | 51 |
| Software toolkit for molecular simulation using C++ | 720 |
| A toolkit for automating molecular simulation workflows and post-processing computational chemistry calculations. | 67 |