GEMDAT-repos / GEMDATLinks
Python toolkit for molecular dynamics analysis
☆29Updated last month
Alternatives and similar repositories for GEMDAT
Users that are interested in GEMDAT are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated last month
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- ☆21Updated this week
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆25Updated 7 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 6 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 weeks ago
- ☆26Updated last week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- LAMMPS plugin for AiiDA☆25Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 6 months ago
- ☆22Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Tools for machine learnt interatomic potentials☆29Updated last week
- LAMMPS tutorials for both beginners and advanced users: the article☆23Updated last month
- Tight Binding Machine Learning Toolkit☆38Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated last week
- ☆16Updated last week
- python workflow toolkit☆39Updated 3 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated 2 weeks ago
- ☆20Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated last week