Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations
☆11Mar 21, 2013Updated 13 years ago
Alternatives and similar repositories for RPMDrate
Users that are interested in RPMDrate are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆17Sep 15, 2026Updated last month
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 5 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17May 21, 2026Updated 5 months 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.
- Pirate Trading Platform: Open source automated trading based on algorithmic market evaluation☆13Sep 25, 2017Updated 9 years ago
- OpenMM plugin to define forces with neural networks☆31Jan 9, 2020Updated 6 years ago
- A Clojure library for deconstructing Korean unicode syllable characters into alphabet characters☆10Nov 22, 2021Updated 4 years ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆13Oct 19, 2023Updated 3 years ago
- Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"☆10Sep 14, 2022Updated 4 years ago
- Uncertainty propagation tool using both Gauss formula and monte carlo method.☆19Sep 8, 2026Updated last month
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆15Jun 29, 2018Updated 8 years ago
- ☆11Jun 8, 2025Updated last year
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- librjmcmc is a library for stochastic optimization based on reversible jump monte carlo markov chains coupled with simulated annealing.☆19Jan 18, 2017Updated 9 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- ☆13Aug 5, 2025Updated last year
- SimplySQS: An interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT …☆22Oct 9, 2026Updated 3 weeks ago
- Library to dock molecules in crystal structures, including nanoporous materials☆15Sep 14, 2026Updated last month
- Quantum simulations of nonlinear spectroscopy and dynamics for molecular aggregates☆18Nov 13, 2021Updated 4 years ago
- Open-source DUck (Dynamic Undocking)☆13Dec 5, 2025Updated 10 months ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- [Talk] How to look like a statistician: a developer's guide to probabilistic programming☆10Sep 18, 2018Updated 8 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.
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆27Apr 17, 2025Updated last year
- Structural similarity benchmark☆11Dec 6, 2017Updated 8 years ago
- A structured controlled vocabulary for the anatomy of fungi☆12Jul 15, 2025Updated last year
- Python wrappers for the Alloy Theoretic Automated Toolkit☆13Mar 19, 2013Updated 13 years ago
- Data Smashing☆13Oct 9, 2014Updated 12 years ago
- ☆15Oct 16, 2014Updated 12 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.☆12Nov 14, 2017Updated 8 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.
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆22Mar 28, 2025Updated last year
- Virtual screening and cheminformatics utilities☆14Jan 20, 2016Updated 10 years ago
- Introduction to DMRG, TDVP and TeNPy☆19Dec 14, 2021Updated 4 years ago
- Warp your data like Jet warps your perception☆13Feb 16, 2024Updated 2 years ago
- 一个类型化的事件系统,基于 TypeScript 语言和 es6 增加的 Proxy☆13Sep 27, 2022Updated 4 years ago
- The python code and data sets for the post "Bandits and Stocks"☆11Jun 9, 2020Updated 6 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.☆65Jul 17, 2025Updated last year