joeyelk / MD-Structure-FactorLinks
Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories
☆18Updated 6 years ago
Alternatives and similar repositories for MD-Structure-Factor
Users that are interested in MD-Structure-Factor are comparing it to the libraries listed below
Sorting:
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 4 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆22Updated last month
- Convert files from the ATB repository to LAMMPS format☆22Updated 4 months ago
- ☆51Updated this week
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 3 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- ☆45Updated 5 years ago
- Convert PDB files to LAMMPS data and force field files.☆19Updated 8 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated last month
- ☆30Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- cif2cell compatible with Python 3+☆12Updated 3 years ago
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆27Updated this week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17Updated 3 years ago
- Jupyter notebook for an introduction to atomic-scale machine learning class☆15Updated 2 years ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆26Updated last week
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 6 months ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆32Updated 6 years ago
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago
- LAMMPS plugin for AiiDA☆26Updated this week