Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
☆28Feb 4, 2026Updated 8 months ago
Alternatives and similar repositories for MESS
Users that are interested in MESS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆19Apr 12, 2024Updated 2 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Oct 8, 2026Updated 3 weeks ago
- Automated reaction pathway search for gas-phase molecules☆64Updated this week
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated 2 months ago
- Absorption, fluorescence and phosphorescence spectrum simulations. Intersystem crossing (ISC) rate calculations. Förster radius and singl…☆10Oct 14, 2026Updated 2 weeks 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.
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆31Oct 18, 2023Updated 3 years ago
- Ring-Polymer Molecular Dynamics extension package for LAMMPS☆13Nov 28, 2018Updated 7 years ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆22Dec 4, 2025Updated 10 months ago
- PyCanChemAndYouCan2! A tool to check chemistry, in the form of chemkin and cantera files.☆13Sep 6, 2026Updated last month
- mirrored from https://gitlab.com/ccp5/dl-poly/☆13Aug 21, 2026Updated 2 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated 2 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 4 years ago
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆53May 7, 2026Updated 5 months ago
- 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.
- An ASE interface to Amesp☆13Oct 8, 2023Updated 3 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆11Mar 21, 2013Updated 13 years ago
- gammcor code☆12Oct 22, 2026Updated last week
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- 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
- TinkerModellor: An Efficient Tool for Building Biological Systems in Tinker Simulations☆12Oct 24, 2025Updated last year
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆17Sep 15, 2026Updated last month
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years ago
- Heisenberg: a program to the matrix calculation of the Heisenberg model in spin chains☆14Oct 6, 2023Updated 3 years 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.
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 7 years ago
- This repository is for the ongoing development of educational/demonstration software for use in chemistry classes.☆10Jan 7, 2015Updated 11 years ago
- http://guyrt.github.io/2015-06-21-s2i2/☆30Jun 23, 2015Updated 11 years ago
- A Universal Neural Network Solver for The Schrödinger Equation☆12Oct 3, 2026Updated 3 weeks ago
- RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine☆28May 11, 2026Updated 5 months ago
- ☆22Nov 29, 2021Updated 4 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 4 years ago
- ☆10Feb 12, 2025Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated last year
- Automatically test chemical kinetic models using experimental data☆21Aug 3, 2026Updated 2 months ago
- ☆21Oct 7, 2026Updated 3 weeks ago
- A generic implementation of tensor einsum in Fortran.☆30Jan 29, 2021Updated 5 years ago
- Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the m…☆12May 3, 2024Updated 2 years ago
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month