TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
☆23Nov 20, 2023Updated 2 years ago
Alternatives and similar repositories for tamkin
Users that are interested in tamkin are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Collective variables by artificial neural networks☆11Mar 16, 2022Updated 4 years ago
- Prediction of reaction free energies with machine learning☆10Sep 28, 2021Updated 5 years ago
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- optking: A molecular geometry optimization program☆27Oct 13, 2026Updated 2 weeks ago
- 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.
- MolMod is a collection of molecular modelling tools for python.☆60Feb 21, 2024Updated 2 years ago
- CmuMD implementation for PLUMED2☆24Aug 4, 2023Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆12Oct 13, 2017Updated 9 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆22Jun 6, 2024Updated 2 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Python-based library for working with computational chemistry files☆23Oct 29, 2025Updated last year
- Open source graphical interface to various DFT/Quantum chemistry codes☆18Dec 8, 2022Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ECCE, the Extensible Computational Chemistry Environment: build molecules, set up and run NWChem, Gaussian, ORCA and MOPAC calculations o…☆12Updated this week
- Syntax highlighting for Orca input files in vim☆16Aug 29, 2022Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆35Oct 21, 2024Updated 2 years ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆65Updated this week
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- Two-Dimensional Finite Difference Hartree-Fock Program☆19Feb 14, 2025Updated last year
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆32Jul 25, 2022Updated 4 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 7 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆26Oct 23, 2026Updated last week
- A multi-scale computational suite for macroscopic thermodynamic phase modeling and extraction evaluation☆11May 21, 2026Updated 5 months ago
- A suite of React components for the Materials Project, developed for use in Crystal Toolkit and the Materials Project public website.☆32Sep 18, 2026Updated last month
- Non-covalent index plots in molecular systems.☆22Sep 6, 2017Updated 9 years ago
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- Gabedit is a free graphical user interface for computational chemistry packages. Computational chemistry packages supported by Gabedit …☆12Mar 27, 2026Updated 7 months ago
- kinetic isotope effect prediction with Gaussian☆20Jun 17, 2026Updated 4 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 8 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Chemprop benchmarking scripts and data for v2☆11Aug 25, 2026Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆65Jul 17, 2025Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- A python module for manipulating cartesian and internal coordinates.☆88Oct 9, 2026Updated 3 weeks ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated last year
- A Genetic algorithm + active learning framework to identify the optimal metallic nanoclusters for a given number of atoms☆10Oct 26, 2023Updated 3 years ago