zjmorgan / rmc-discord
Reverse Monte Carlo refinement of diffuse scattering from single crystals
☆10Updated last year
Related projects ⓘ
Alternatives and complementary repositories for rmc-discord
- python library for post-processing of Electron Backscattered Diffraction (EBSD) data☆24Updated 2 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆18Updated 5 months ago
- Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.☆35Updated 4 months ago
- interacting Dynamic Electrons Approach☆27Updated 4 months ago
- Crystal structure container and parsers for structure formats.☆34Updated 2 weeks ago
- Jupyter notebooks for the Computing and Comunication skills 1st Year Materials Science Course at Manchester☆45Updated last year
- Simulation package for constructing model band structures and calculate momentum resolved EEELS (low loss region) on the basis of these☆11Updated 3 years ago
- ☆24Updated 5 months ago
- materials science related animations☆11Updated 6 months ago
- A real-space DFT code☆16Updated 3 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆29Updated this week
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 9 months ago
- ☆19Updated this week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆47Updated this week
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆20Updated last year
- This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…☆17Updated last year
- A set of useful tools for Quantum ESPRESSO☆30Updated this week
- A graphical user interface of Python lmfit package was developed for standard X-ray photoemission spectroscopy (XPS) curve fitting analys…☆48Updated 9 months ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆14Updated 3 months ago
- Reads crystallographic cif files and simulates diffraction☆58Updated this week
- ☆14Updated 3 weeks ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 4 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆16Updated 4 years ago
- Interatomic potential creating using DFT training data.☆28Updated 5 years ago
- ☆13Updated 3 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 4 months ago
- Docs and examples for Quantum-Espresso☆14Updated 7 years ago