patonlab / GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
☆143Updated 7 months ago
Alternatives and similar repositories for GoodVibes:
Users that are interested in GoodVibes are comparing it to the libraries listed below
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆74Updated last month
- ☆62Updated 3 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆107Updated 2 months ago
- automated reaction profile generation☆177Updated last month
- A Python package for calculating molecular features☆170Updated 3 months ago
- Gromacs to Lammps simulation converter☆76Updated last year
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- AI-enhanced computational chemistry☆78Updated 2 weeks ago
- Molecular structure optimizer☆117Updated 2 years ago
- the simple alchemistry library☆211Updated 3 months ago
- Martini 3 small-molecule database☆58Updated 7 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- Python Library for Automating Molecular Simulations☆73Updated 2 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆68Updated this week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 5 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 9 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆231Updated last week
- molSimplify code☆185Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆60Updated 7 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆109Updated last week
- ☆34Updated last month
- a python package for the interfacial analysis of molecular simulations☆84Updated 2 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 5 months ago
- Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.☆76Updated 3 years ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated 4 months ago
- Conversion tool for molecular simulations☆195Updated 10 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆127Updated 10 months ago
- Light-weight tight-binding framework☆115Updated last week
- ☆58Updated this week