Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
☆169May 17, 2026Updated last month
Alternatives and similar repositories for GoodVibes
Users that are interested in GoodVibes are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆61Mar 30, 2026Updated 3 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆128Jun 15, 2026Updated 2 weeks ago
- automated reaction profile generation☆207Mar 10, 2026Updated 3 months ago
- Parsers and algorithms for computational chemistry logfiles☆411Jun 25, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆60Jun 10, 2026Updated 3 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆24Dec 19, 2023Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆17Jun 17, 2026Updated 2 weeks ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆29Aug 18, 2020Updated 5 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆55Jun 16, 2026Updated 2 weeks ago
- Computational Chemistry Input Generator☆51Jun 11, 2026Updated 3 weeks ago
- Semiempirical Extended Tight-Binding Program Package☆807May 16, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆328Jun 16, 2026Updated 2 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 4 months ago
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- ☆110Apr 24, 2026Updated 2 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Jun 21, 2022Updated 4 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 4 months ago
- A Python package for calculating molecular features☆231May 18, 2026Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated last month
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆221Jun 22, 2026Updated last week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Python API for the extended tight binding program package☆128Sep 3, 2024Updated last year
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆92Sep 15, 2022Updated 3 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- ARC - Automatic Rate Calculator☆49Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆101Jul 24, 2021Updated 4 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆163Jun 24, 2026Updated last week
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆46Oct 9, 2025Updated 8 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 4 months ago
- Light-weight tight-binding framework☆208Jun 18, 2026Updated 2 weeks ago
- code for ZStruct-2☆16Aug 31, 2024Updated last year