qzhu2017 / PyXtal_mlLinks
a Python3 library for ML modeling materials properties
☆11Updated 6 years ago
Alternatives and similar repositories for PyXtal_ml
Users that are interested in PyXtal_ml are comparing it to the libraries listed below
Sorting:
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Updated 2 years ago
- ☆23Updated 6 years ago
- A physics computational framework for python and ipython☆39Updated 7 months ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Genetic Algorithm for Structure and Phase Prediction☆20Updated 9 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated last year
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Updated last year
- NIST Interatomic Potential Repository property calculation tools☆23Updated 6 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Inverse Design of Materials by Multi-objective Differential Evolution☆50Updated 6 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- high dimensional neural network potential☆22Updated 3 years ago
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆30Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Updated 2 years ago
- Some examples of using pymatgen code☆23Updated last year
- ☆19Updated 7 years ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆16Updated this week
- Generative deep learning model for inorganic materials☆19Updated 2 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Updated 5 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- Lattice gas Monte Carlo simulation code☆35Updated 5 years ago
- GUI4dft - first free SIESTA oriented GUI☆28Updated 2 weeks ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- Generator of polynomial machine learning potentials☆18Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Updated last year