bachiraoun / fullrmcLinks
It's a Reverse Monte Carlo (RMC) package, designed with Artificial intelligence and Reinforcement Machine Learning algorithms to solve atomic/molecular model structure by moving its atoms positions until they have the greatest consistency with a set of experimental data and definitions.
☆37Updated 2 years ago
Alternatives and similar repositories for fullrmc
Users that are interested in fullrmc are comparing it to the libraries listed below
Sorting:
- Crystal structure container and parsers for structure formats.☆35Updated 3 months ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Platform for materials scientists to contribute and disseminate their materials data through Materials Project☆39Updated 2 weeks ago
- General purpose tools for high-throughput catalysis☆97Updated 5 months ago
- A one-stop-shop for handling data in computational spectroscopy☆17Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 2 weeks ago
- Open-source library for analyzing the results produced by ABINIT☆130Updated 3 weeks ago
- Specification of a common REST API for access to materials databases☆98Updated last week
- Thermodynamic Phase Diagram Generator☆56Updated 3 years ago
- Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.☆39Updated 10 months ago
- Agent-based sequential learning software for materials discovery☆63Updated last year
- Assets for the Materials Project workshop in Aug 2016☆12Updated 8 years ago
- A simulation package of phonon-phonon interaction related properties☆149Updated last week
- Automatic Topological Generator for Framework Structures☆19Updated 7 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- Nested Sampling code☆34Updated 5 months ago
- A simple, robust and flexible just-in-time job management framework in Python.☆166Updated 2 weeks ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆112Updated last year
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- A suite of computational materials science tools.☆141Updated last year
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated last year
- NIST Interatomic Potential Repository property calculation tools☆24Updated 3 months ago
- Python library for advanced atomistic simulations☆23Updated 8 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Updated 7 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Updated last year
- jobflow is a library for writing computational workflows.☆113Updated last week
- Advanced data SCiEnce toolkit for Non-Data scientists☆68Updated 3 weeks ago
- Teaching Utility for Classical Atomistic Simulation.☆30Updated last year
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week
- Atomistic Manipulation Toolkit☆36Updated 2 months ago