crest-lab / crestLinks
CREST - A program for the automated exploration of low-energy molecular chemical space.
☆259Updated 2 weeks ago
Alternatives and similar repositories for crest
Users that are interested in crest are comparing it to the libraries listed below
Sorting:
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- Molecular Orbital PACkage☆147Updated last month
- automated reaction profile generation☆184Updated 2 weeks ago
- Conversion tool for molecular simulations☆205Updated last year
- molSimplify code☆194Updated this week
- the simple alchemistry library☆217Updated this week
- Packmol - Initial configurations for molecular dynamics simulations☆284Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆82Updated 2 weeks ago
- Tool to build force field input files for molecular simulation☆172Updated 4 months ago
- A collection of Nerual Network Models for chemistry☆149Updated last week
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆160Updated this week
- Light-weight tight-binding framework☆145Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 5 months ago
- A python library for replica exchange transition interface sampling with infinite swaps☆9Updated 2 weeks ago
- A repository for quantum chemistry basis sets☆176Updated 4 months ago
- n2p2 - A Neural Network Potential Package☆236Updated 3 months ago
- Gromacs to Lammps simulation converter☆80Updated last year
- Collective variables library for molecular simulation and analysis programs☆227Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆115Updated 3 weeks ago
- Molecular structure optimizer☆122Updated 2 years ago
- ☆71Updated 6 months ago
- AI-enhanced computational chemistry☆95Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated last year
- A Python package for calculating molecular features☆175Updated 2 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆114Updated 3 weeks ago
- i-PI: a universal force engine☆265Updated 2 weeks ago
- Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.☆79Updated 4 years ago
- Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English trans…☆79Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 9 months ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated last month