Analysing trajectories with chemfiles
☆13Jan 6, 2023Updated 3 years ago
Alternatives and similar repositories for cfiles
Users that are interested in cfiles are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Library for reading and writing chemistry files☆196Jan 23, 2026Updated 3 months ago
- PINY cleanup and new feature integration.☆13Dec 9, 2016Updated 9 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories☆14Mar 4, 2021Updated 5 years ago
- ☆28Oct 2, 2025Updated 7 months 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.
- This is a LaTeX Beamer template for the University of Wisconsin☆14Jan 18, 2013Updated 13 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated 2 weeks ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 7 months ago
- Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time☆10Jan 10, 2025Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆27Apr 18, 2026Updated 2 weeks ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 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.
- Development/testing repo for SWIG+Fortran☆11Mar 25, 2018Updated 8 years ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Continuum Dynamics Evaluation and Test Suite☆15Aug 29, 2017Updated 8 years ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- Vantage point tree implementation in OCaml☆19Apr 22, 2025Updated last year
- Mirror of the NIST ISODB API (https://adsorption.nist.gov/isodb)☆17Feb 27, 2026Updated 2 months ago
- A Python package for creating xmgrace files.☆19Aug 21, 2023Updated 2 years ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Feb 21, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Updated this week
- Tools to make git easier to use and to avoid the learning curve☆20Apr 3, 2019Updated 7 years ago
- Official Lenny library for Java☆10Jul 13, 2015Updated 10 years ago
- Molecular dynamics workflow framework in python.☆13Nov 15, 2022Updated 3 years ago
- ☆15Sep 14, 2023Updated 2 years ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆72Mar 10, 2026Updated last month
- pre-loadable library tracking all memory allocations of a program. Simplified version of log-malloc2☆12Nov 29, 2021Updated 4 years ago
- Molecular Query Language☆35Jun 24, 2024Updated last year
- CoRE-MOF as a Python package☆23Nov 21, 2024Updated last year
- 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.
- Stencila for Python☆17Aug 3, 2018Updated 7 years ago
- Using Gomacs from IPython notebook☆20Apr 8, 2014Updated 12 years ago
- Language-independent, search-based program repair -- just your cup of tea! ☕☆32Jul 9, 2024Updated last year
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated this week
- Gasp is a bridge between Doxygen and Sphinx allowing import of Doxygen doc in Sphinx.☆12Jan 12, 2017Updated 9 years ago
- general purpose coarse-grained molecular dynamics simulation package☆35Jan 27, 2023Updated 3 years ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 2 years ago