Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
☆24Feb 4, 2026Updated 4 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
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 8 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆19Dec 4, 2025Updated 6 months ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Jun 11, 2026Updated 2 weeks ago
- Automated reaction pathway search for gas-phase molecules☆61Updated this week
- 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.
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- ☆10Sep 27, 2024Updated last year
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Jun 19, 2026Updated last week
- gammcor code☆11Mar 10, 2026Updated 3 months ago
- Multipurpose ab initio MD program.☆12Jun 23, 2026Updated last week
- Babyplots is an easy to use library for creating interactive 3d graphs for exploring and presenting data. This is the python API that all…☆11Feb 4, 2023Updated 3 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆11Mar 21, 2013Updated 13 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Heisenberg: a program to the matrix calculation of the Heisenberg model in spin chains☆14Oct 6, 2023Updated 2 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆60Jul 17, 2025Updated 11 months ago
- A library to align rigid molecules and clusters☆13Jun 19, 2026Updated last week
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆30Oct 18, 2023Updated 2 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 3 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 7 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆163Updated this week
- This repository is for the ongoing development of educational/demonstration software for use in chemistry classes.☆10Jan 7, 2015Updated 11 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.
- ☆21Nov 29, 2021Updated 4 years ago
- RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine☆27May 11, 2026Updated last month
- AI-enhanced computational chemistry☆148Updated this week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 2 weeks ago
- A generic implementation of tensor einsum in Fortran.☆30Jan 29, 2021Updated 5 years ago
- A Python interface for working with CHEMKIN☆14May 24, 2015Updated 11 years ago
- ☆10Feb 12, 2025Updated last year
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 5 months ago
- http://guyrt.github.io/2015-06-21-s2i2/☆30Jun 23, 2015Updated 11 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆19Jun 19, 2026Updated last week
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs☆36Feb 9, 2026Updated 4 months ago
- Train Your Data Processor: Distribution-Aware and Error-Compensation Coordinate Decoding for Human Pose Estimation.☆15Oct 12, 2021Updated 4 years ago
- Repository for all summer program related programs☆48Jun 12, 2026Updated 2 weeks ago
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- Visualization contest for better sustainability assessment☆14Feb 20, 2023Updated 3 years ago