bbye98 / mdcraftLinks
A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems
☆15Updated 3 weeks ago
Alternatives and similar repositories for mdcraft
Users that are interested in mdcraft are comparing it to the libraries listed below
Sorting:
- More efficient and faster version of pyscal☆22Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Be a master builder of databases of material properties. Avoid the Kragle.☆64Updated this week
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last week
- Compute neighbor lists for atomistic systems☆60Updated last week
- Building blocks for scientific data pipelines☆42Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Supplementary scripts for Z1+ users☆13Updated last week
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆29Updated last week
- Library first implementation of the D3 dispersion correction☆70Updated 2 weeks ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last week
- Training and evaluating machine learning models for atomistic systems.☆42Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Tools for machine learnt interatomic potentials☆37Updated this week
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆102Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- jobflow is a library for writing computational workflows.☆110Updated this week
- Tight Binding Machine Learning Toolkit☆44Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆43Updated 2 months ago
- python workflow toolkit☆43Updated this week
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Computing representations for atomistic machine learning☆73Updated last week
- A fully featured ASE calculator for xTB☆21Updated 10 months ago