hjkgrp / molSimplify
molSimplify code
☆187Updated last week
Alternatives and similar repositories for molSimplify:
Users that are interested in molSimplify are comparing it to the libraries listed below
- Conversion tool for molecular simulations☆197Updated 10 months ago
- automated reaction profile generation☆178Updated 2 months ago
- the simple alchemistry library☆213Updated 4 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆148Updated 3 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆143Updated 8 months ago
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- A Python package for calculating molecular features☆172Updated last week
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆143Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 10 months ago
- Molecular structure optimizer☆117Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆108Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆105Updated 2 weeks ago
- MACE foundation models (MP, OMAT, Matpes)☆100Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆240Updated 2 weeks ago
- Tool to build force field input files for molecular simulation☆168Updated 2 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆128Updated this week
- Force fields produced by the Open Force Field Initiative☆149Updated 2 weeks ago
- AI-enhanced computational chemistry☆80Updated last month
- a python package for the interfacial analysis of molecular simulations☆85Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- ☆118Updated 2 weeks ago
- ☆135Updated 7 months ago
- A collection of Nerual Network Models for chemistry☆123Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆250Updated last month
- Gromacs to Lammps simulation converter☆78Updated last year
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆127Updated 11 months ago
- Collective variables library for molecular simulation and analysis programs☆222Updated this week
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆108Updated 3 months ago
- ☆63Updated 4 months ago
- ☆124Updated last year