cmelab / GIXStaposeLinks
An interactive structure viewer alongside its simulated diffraction pattern
☆18Updated last week
Alternatives and similar repositories for GIXStapose
Users that are interested in GIXStapose are comparing it to the libraries listed below
Sorting:
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆46Updated last year
- LAMMPS tutorials for both beginners and advanced users: the article☆28Updated last month
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated 10 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆68Updated last year
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- ☆46Updated 3 weeks ago
- ☆15Updated 3 years ago
- ☆45Updated 5 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated last month
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- ☆30Updated 2 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 9 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 11 months ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated this week
- Tool for finding atomic environments in crystal structures☆22Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆15Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆69Updated last year