npaulson / pduq
Python package for uncertainty quantification in CALPHAD
☆11Updated 4 months ago
Alternatives and similar repositories for pduq:
Users that are interested in pduq are comparing it to the libraries listed below
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆71Updated last month
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆11Updated 2 months ago
- OpenIEC: An open-source code for interfacial energy calculation in alloys☆33Updated last year
- NIST Interatomic Potential Repository property calculation tools☆22Updated 11 months ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆16Updated 7 months ago
- A Scheil-Gulliver simulation tool using pycalphad.☆20Updated 7 months ago
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- A Python library to calculate elastic properties of materials.☆58Updated 2 years ago
- Generate random alloys and compute various properties☆53Updated 4 months ago
- A collection of crystal structures from first-principles simulations☆31Updated 5 years ago
- ☆41Updated 2 months ago
- A module for ASE for elastic constants calculation.☆41Updated 2 months ago
- Expanded dataset of mechanical properties and observed phases of multi-principal element alloys☆32Updated 2 years ago
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- ☆18Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 3 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆60Updated 7 months ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆12Updated last month
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 3 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago
- Specification of a common REST API for access to materials databases☆86Updated last month
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated this week
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆48Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆61Updated last year
- The Element Movers Distance for chemical composition similarity☆34Updated last month