A thermal rate constant calculator and kinetics Monte Carlo Simulator
☆17Apr 12, 2024Updated last year
Alternatives and similar repositories for Pilgrim
Users that are interested in Pilgrim are comparing it to the libraries listed below
Sorting:
- Master Equation system solver for determining (P,T)-dependent phenomenological rate constants☆24Feb 4, 2026Updated last month
- QMCube: An all-purpose suite for multiscale QM/MM calculations☆13Dec 13, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 3 months ago
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- The pDynamo molecular modeling and simulation program☆47Nov 24, 2025Updated 3 months ago
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- Automated reaction pathway search for gas-phase molecules☆60Nov 8, 2025Updated 4 months ago
- Slurm Examples☆10Aug 30, 2024Updated last year
- Automated discovery of reaction Mechanisms and Kinetics☆32Mar 11, 2026Updated last week
- Book on Chemical Reactions and Dynamical Systems☆15Apr 11, 2023Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆138Jan 19, 2026Updated 2 months ago
- ☆60Oct 9, 2025Updated 5 months ago
- Typst template for ZJU☆33Nov 2, 2025Updated 4 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated 8 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 5 months ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 6 years ago
- The files used for the introductory python for chemistry worshop☆10Sep 23, 2023Updated 2 years ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Updated this week
- A Python wrapper for te spectroscopy program PGopher☆13Oct 19, 2023Updated 2 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- Virtual screening and cheminformatics utilities☆14Jan 20, 2016Updated 10 years ago
- python code for Multi-Coordinate Driving (MCD) method☆15Jul 16, 2024Updated last year
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆30Apr 2, 2025Updated 11 months ago
- microkinetic model of chemical reaction, 微观动力学模型总结☆16Sep 17, 2025Updated 6 months ago
- Climate Data Operators + Packaging branches☆14Apr 4, 2015Updated 10 years ago
- ☆21Mar 7, 2026Updated 2 weeks ago
- Generate 3D transition state geometries with GNNs☆14Oct 13, 2020Updated 5 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 2 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 8 months ago
- Utilities for interacting with PubChem☆18Feb 11, 2015Updated 11 years ago
- Volume integral equation solver for electromagnetic scattering simulations☆16Apr 16, 2019Updated 6 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- GPU-accelerated coupled cluster with density fitting☆18Jun 26, 2018Updated 7 years ago
- Benchmark data for density-functional theory method development.☆18Nov 26, 2025Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago