Alternatives and similar repositories for pysqa

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

• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆46Updated this week
• jacksund / simmate
  Simmate is full-stack framework for chemistry research.
  ☆35Updated this week
• materialsproject / jobflow
  jobflow is a library for writing computational workflows.
  ☆105Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated last week
• MLMI2-CSSI / foundry
  Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
  ☆83Updated 3 months ago
• hackingmaterials / rocketsled
  plug-n-play black box optimizer for high-throughput computing
  ☆50Updated 2 years ago
• diffpy / pyobjcryst
  Python bindings to ObjCryst++ Object-Oriented Crystallographic Library
  ☆17Updated 2 weeks ago
• pyiron / executorlib
  Up-scale python functions for high performance computing (HPC)
  ☆43Updated this week
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 2 years ago
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆21Updated 4 years ago
• bbye98 / mdcraft
  A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems
  ☆15Updated last week
• jevandezande / spectra
  A package for plotting and manipulating 1D spectra
  ☆11Updated last year
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆21Updated 3 months ago
• IvanChernyshov / NistChemPy
  Python API for NIST Chemistry WebBook
  ☆42Updated last month
• nomad-coe / electronic-parsers
  ☆23Updated last week
• osscar-org / jupyterlab-mol-visualizer
  A JupyterLab launcher extension to view the molecular orbitals.
  ☆19Updated 11 months ago
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated 4 months ago
• CederGroupHub / sparse-lm
  Sparse Linear Regression Models
  ☆19Updated 2 weeks ago
• grimme-lab / gcp
  Geometrical Counter-Poise Correction
  ☆11Updated 9 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆80Updated this week
• mpds-io / mpds-api
  Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…
  ☆26Updated this week
• BlauGroup / HiPRGen
  ☆26Updated 9 months ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• rekumar / labgraph
  A graph database tool for experimental data in materials science and chemistry.
  ☆19Updated 7 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆48Updated 9 months ago
• epfl-theos / koopmans
  Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
  ☆16Updated last week
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆40Updated last week
• argonne-lcf / balsam
  High throughput workflows and automation for HPC
  ☆82Updated 2 months ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago