ISISNeutronMuon / MDANSE
MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
☆26Updated this week
Alternatives and similar repositories for MDANSE:
Users that are interested in MDANSE are comparing it to the libraries listed below
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- GUI4dft - first free SIESTA oriented GUI☆24Updated this week
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 6 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 months ago
- Band structure unfolding made easy!☆53Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 8 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Interatomic potential creating using DFT training data.☆28Updated 5 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated last week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- Convert files from the ATB repository to LAMMPS format☆19Updated 6 months ago
- ☆43Updated 4 years ago
- ☆16Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- LAMMPS plugin for AiiDA☆24Updated last week
- A module for ASE for elastic constants calculation.☆41Updated 3 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 4 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- ☆36Updated 5 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆30Updated 2 months ago
- ☆67Updated 2 years ago
- potfit force-matching code☆36Updated last year
- high dimensional neural network potential☆23Updated 2 years ago
- A simple walkthrough and template for NEB runs on VASP.☆15Updated 3 years ago