Alternatives and similar repositories for pysqa

Users that are interested in pysqa are comparing it to the libraries listed below

• materialsproject / jobflow
  jobflow is a library for writing computational workflows.
  ☆104Updated this week
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆45Updated this week
• hackingmaterials / rocketsled
  plug-n-play black box optimizer for high-throughput computing
  ☆50Updated 2 years ago
• osscar-org / jupyterlab-mol-visualizer
  A JupyterLab launcher extension to view the molecular orbitals.
  ☆19Updated 10 months ago
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 2 years ago
• MLMI2-CSSI / foundry
  Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
  ☆82Updated 2 months ago
• jacksund / simmate
  Simmate is full-stack framework for chemistry research.
  ☆35Updated this week
• pyiron / executorlib
  Up-scale python functions for high performance computing (HPC)
  ☆37Updated last week
• epfl-theos / koopmans
  Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
  ☆16Updated 3 weeks ago
• CederGroupHub / sparse-lm
  Sparse Linear Regression Models
  ☆19Updated last week
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated 3 months ago
• nomad-coe / electronic-parsers
  ☆23Updated this week
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated last year
• diffpy / pyobjcryst
  Python bindings to ObjCryst++ Object-Oriented Crystallographic Library
  ☆17Updated last week
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆21Updated 2 months ago
• materialsproject / pyrho
  ☆40Updated last week
• pylada / pylada
  High-Throughput Computational Physics Framework
  ☆12Updated 7 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated last month
• FrederikLizakJohansen / DebyeCalculator
  A vectorised implementation of the Debye Scattering Equation on CPU and GPU
  ☆31Updated 7 months ago
• argonne-lcf / balsam
  High throughput workflows and automation for HPC
  ☆82Updated last month
• jevandezande / spectra
  A package for plotting and manipulating 1D spectra
  ☆11Updated last year
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
  ☆33Updated this week
• lcmd-epfl / volcanic
  A program to automatically generate volcano plots for catalysis.
  ☆14Updated 8 months ago
• glotzerlab / signac-flow
  Workflow management for signac-managed data spaces.
  ☆48Updated last week
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆28Updated this week
• blokhin / materials-informatics-tutorial
  A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data
  ☆16Updated 10 months ago
• WardLT / applied-ai-for-materials
  Course materials for "Applied AI for Materials Science and Engineering"
  ☆65Updated 3 years ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• fekad / jupyter-jsmol
  This is JSmol viewer widget for Jupyter Notebooks and JupyterLab
  ☆33Updated 2 years ago