npaulson / pduq
Python package for uncertainty quantification in CALPHAD
☆10Updated last month
Alternatives and similar repositories for pduq:
Users that are interested in pduq are comparing it to the libraries listed below
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆11Updated 4 months ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆67Updated last month
- NIST Interatomic Potential Repository property calculation tools☆22Updated 8 months ago
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 4 months ago
- A Python library to calculate elastic properties of materials.☆55Updated 2 years ago
- A module for ASE for elastic constants calculation.☆38Updated last month
- ☆40Updated 5 months ago
- A Scheil-Gulliver simulation tool using pycalphad.☆18Updated 4 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆62Updated last week
- Examples of using the Atomic Simulation Environment☆31Updated 8 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated last week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆22Updated 3 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆34Updated 3 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- Crystal structure container and parsers for structure formats.☆35Updated 2 months ago
- ase interface for Quantum Espresso☆21Updated 3 years ago
- A physics computational framework for python and ipython☆38Updated last year
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆10Updated last week
- A Python package for adding uncertainties to neural network models of chemical systems.☆25Updated 2 years ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Course materials for NANO 106 - Crystallography of Materials☆33Updated 2 years ago
- Agent-based sequential learning software for materials discovery☆60Updated 11 months ago
- Code for running NEMD simulation on LAMMPS and post-processing the results to compute viscosity☆15Updated 4 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 6 months ago
- A Basic Symmetry Module (Python)☆16Updated 6 months ago
- Codebase to drive the Perovskite Automated Spin Coat Assembly Line (PASCAL) in the Fenning research group.☆15Updated this week
- A collection of crystal structures from first-principles simulations☆26Updated 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 3 weeks ago
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 6 months ago