crest-lab / crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
☆217Updated last week
Alternatives and similar repositories for crest:
Users that are interested in crest are comparing it to the libraries listed below
- Conversion tool for molecular simulations☆193Updated 8 months ago
- the simple alchemistry library☆204Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆141Updated 5 months ago
- molSimplify code☆181Updated this week
- Force fields produced by the Open Force Field Initiative☆145Updated last month
- automated reaction profile generation☆174Updated this week
- Molecular Orbital PACkage☆137Updated this week
- Packmol - Initial configurations for molecular dynamics simulations☆246Updated this week
- Tool to build force field input files for molecular simulation☆157Updated 4 months ago
- A repository for quantum chemistry basis sets☆164Updated 3 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆132Updated 4 months ago
- A Python package for calculating molecular features☆168Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆105Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆327Updated last week
- Molecular structure optimizer☆115Updated 2 years ago
- Geometry optimization code that includes the TRIC coordinate system☆170Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆72Updated last year
- A collection of Nerual Network Models for chemistry☆112Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆274Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆71Updated 3 weeks ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆124Updated 8 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆88Updated 4 months ago
- Collective variables library for molecular simulation and analysis programs☆217Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆246Updated 4 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆216Updated last month
- Semiempirical Extended Tight-Binding Program Package☆619Updated this week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆103Updated 3 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆98Updated this week
- ☆34Updated last week