hjkgrp / molSimplifyLinks
molSimplify code
☆198Updated this week
Alternatives and similar repositories for molSimplify
Users that are interested in molSimplify are comparing it to the libraries listed below
Sorting:
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆151Updated last month
- automated reaction profile generation☆189Updated 2 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆125Updated 3 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆169Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- Conversion tool for molecular simulations☆213Updated last year
- A collection of Nerual Network Models for chemistry☆166Updated 2 weeks ago
- A Python package for calculating molecular features☆183Updated this week
- AI-enhanced computational chemistry☆113Updated this week
- Light-weight tight-binding framework☆165Updated 2 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆275Updated 2 months ago
- Molecular structure optimizer☆126Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- ☆74Updated 10 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆90Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- the simple alchemistry library☆222Updated this week
- Python API for the extended tight binding program package☆118Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆109Updated 2 months ago
- Molecular Orbital PACkage☆159Updated last week
- Force fields produced by the Open Force Field Initiative☆161Updated this week
- tmQM dataset files☆55Updated 7 months ago
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- ☆110Updated 3 years ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆60Updated 7 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆122Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week