zjmorgan / rmc-discord
Reverse Monte Carlo refinement of diffuse scattering from single crystals
☆10Updated last year
Alternatives and similar repositories for rmc-discord:
Users that are interested in rmc-discord are comparing it to the libraries listed below
- Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.☆36Updated 4 months ago
- The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …☆32Updated last week
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆19Updated 11 months ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 2 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated 3 weeks ago
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 9 months ago
- A real-space DFT code☆16Updated 4 years ago
- ☆20Updated this week
- ☆24Updated last week
- A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).☆29Updated last year
- Nested Sampling code☆32Updated 7 months ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆33Updated this week
- ☆30Updated 7 years ago
- Grand canonical optimization of grain boundary phases.☆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…☆48Updated this week
- A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)☆21Updated 4 years ago
- materials science related animations☆11Updated 4 months ago
- Implements core functions for AiiDAlab.☆16Updated this week
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…☆22Updated last year
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- A tool for calculating distortion parameters in coordination complexes.☆16Updated 2 weeks ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆38Updated 8 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Core-Level Spectroscopy Simulations in Python☆42Updated 3 months ago
- Suite of Python scripts for Perturbo testing and postprocessing☆11Updated last week