npaulson / pduqLinks
Python package for uncertainty quantification in CALPHAD
☆12Updated 6 months ago
Alternatives and similar repositories for pduq
Users that are interested in pduq are comparing it to the libraries listed below
Sorting:
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆74Updated 2 months ago
- A Scheil-Gulliver simulation tool using pycalphad.☆20Updated 2 weeks ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆11Updated 4 months ago
- NIST Interatomic Potential Repository property calculation tools☆23Updated last year
- A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.☆10Updated 4 years ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- A Python library to calculate elastic properties of materials.☆58Updated 3 years ago
- OpenIEC: An open-source code for interfacial energy calculation in alloys☆36Updated last year
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆18Updated 10 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Updated last year
- Jupyter notebooks for the Computing and Comunication skills 1st Year Materials Science Course at Manchester☆45Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated 2 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated last week
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆36Updated 2 weeks ago
- A Basic Symmetry Module (Python)☆17Updated last month
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- Computation of lattice Green function for dislocation topologies☆11Updated 6 years ago
- A module for ASE for elastic constants calculation.☆42Updated 4 months ago
- Agent-based sequential learning software for materials discovery☆62Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- A computational framework to automate point defect calculations☆36Updated 7 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆62Updated last year
- Repository for the bicrystal simulations in LAMMPS used to study GB-Dislocation interaction in FCC and BCC metals☆17Updated 8 years ago
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆69Updated 5 months ago