Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh
☆16Jan 20, 2026Updated 9 months ago
Alternatives and similar repositories for MD_ResearchTechniques
Users that are interested in MD_ResearchTechniques are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- BET Surface Identification - a program that fully implements the rouquerol criteria☆17Jul 6, 2023Updated 3 years ago
- A universal file format for gas adsorption experiments☆22Oct 21, 2026Updated last week
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆22Updated this week
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 6 months ago
- ☆14Sep 18, 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.
- BET Surface Identification - a program that fully implements the rouquerol criteria☆22Jun 21, 2023Updated 3 years ago
- ☆22Oct 23, 2026Updated last week
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆14Apr 18, 2024Updated 2 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 …☆12Nov 22, 2024Updated last year
- AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.☆12Feb 11, 2020Updated 6 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- ☆39Nov 9, 2023Updated 2 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 quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆24Updated this week
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆17Jul 17, 2025Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆66Dec 29, 2023Updated 2 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Oct 11, 2026Updated 2 weeks ago
- PSA simulation code☆22Jan 27, 2023Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Learning Machine Learning☆14Aug 24, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Qt graphical user interface for pyGAPS. WIP.☆22Oct 20, 2026Updated last week
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Pseudopotential Studio☆22May 6, 2021Updated 5 years ago
- Robust Equilibration Detection☆35Aug 6, 2026Updated 2 months ago
- ☆13Jun 4, 2026Updated 4 months ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated last year
- Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction☆17Oct 29, 2025Updated last year
- Main repository for the CP-PAW code☆15Updated this week
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks 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.
- Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response☆20Aug 28, 2023Updated 3 years ago
- Library to dock molecules in crystal structures, including nanoporous materials☆15Sep 14, 2026Updated last month
- This software is a general purpose classical simulation package. Online documentation available at:☆107Updated this week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- The repository with the tutorial on how to run MD simulations in python☆35Mar 30, 2022Updated 4 years ago
- Development of the Chemical JSON data representation☆71Oct 19, 2025Updated last year
- Automated calculation of cavity in molecular cages☆29Dec 7, 2025Updated 10 months ago