Parameter estimation for complex physical problems often suffers from finding ‘solutions’ that are not physically realistic. The PEUQSE software provides tools for finding physically realistic parameter estimates, graphs of the parameter estimate positions within parameter space, and plots of the final simulation results.
☆14May 28, 2025Updated 9 months ago
Alternatives and similar repositories for PEUQSE
Users that are interested in PEUQSE are comparing it to the libraries listed below
Sorting:
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Aug 5, 2020Updated 5 years ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Nov 26, 2025Updated 3 months ago
- ☆14Jan 3, 2023Updated 3 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Run and manage EMTO-DFT calculations easily with this Python package☆13Jan 10, 2021Updated 5 years ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆15Feb 12, 2026Updated 3 weeks ago
- Simulate experimental data and optimize chemical kinetics mechanisms with this GUI-based application☆35Jan 12, 2026Updated last month
- Lattice gas Monte Carlo simulation code☆35Updated this week
- md++ code☆14Updated this week
- Accelerated molecular crystal structure determination from powder diffraction data☆13Jun 20, 2025Updated 8 months ago
- Deep neural network based prediction model for gene essentiality prediction in microbes☆10Feb 11, 2021Updated 5 years ago
- Bayesian inference of conformational populations☆13Jun 11, 2025Updated 8 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- CharonUDS Server - Plattform independent (ISO 14229)☆15Mar 23, 2023Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Jun 30, 2020Updated 5 years ago
- Powder X-ray diffraction Rietveld refinement using FullProf.☆12Mar 20, 2022Updated 3 years ago
- CuPd cluster expansion calculations☆12Oct 27, 2016Updated 9 years ago
- ☆17Nov 19, 2024Updated last year
- MCPB Bundle for connecting Claude Desktop to Macuse. Macuse is a macOS app that bridges AI assistants with native macOS functionality.☆21Updated this week
- A Python library for polymerization kinetics and related chemical engineering calculations.☆18Updated this week
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- ☆14May 5, 2023Updated 2 years ago
- Resources about Phase Field Tutorial☆16Jan 27, 2026Updated last month
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Supplementary scripts for Z1+ users☆16Dec 12, 2025Updated 2 months ago
- Packed Bed Generator☆14Jul 24, 2018Updated 7 years ago
- ☆12Sep 24, 2024Updated last year
- Bottom-up Open-source Coarse-graining Software☆21Aug 9, 2024Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- A unified interface to compute hydrodynamic displacements.☆13Feb 26, 2026Updated last week
- Python Virtual Atomic Force Microscope☆14May 27, 2021Updated 4 years ago
- GPU Accelerated 3D Cell Simulator☆12Feb 14, 2026Updated 3 weeks ago
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆13Nov 15, 2022Updated 3 years ago
- ⚙️ Parse LCOV output and return the average value, easily fail CI with a threshold☆12Nov 21, 2025Updated 3 months ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- A bag of miscellaneous demos!☆13Feb 5, 2017Updated 9 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago