Alternatives and similar repositories for pysqa:

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

• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
  ☆33Updated last week
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆45Updated this week
• pyiron / executorlib
  Up-scale python functions for high performance computing (HPC)
  ☆31Updated this week
• pyiron / pyiron_base
  Core components of the pyiron integrated development environment (IDE) for computational materials science
  ☆21Updated last week
• osscar-org / jupyterlab-mol-visualizer
  A JupyterLab launcher extension to view the molecular orbitals.
  ☆17Updated 7 months ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 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
• materialsproject / jobflow
  jobflow is a library for writing computational workflows.
  ☆103Updated 2 weeks ago
• ExaWorks / psij-python
  ☆28Updated this week
• epfl-theos / koopmans
  Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
  ☆16Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• glotzerlab / signac-dashboard
  Rapidly visualize signac projects through a customizable dashboard interface.
  ☆15Updated this week
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆39Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated 2 weeks ago
• materials-data-facility / llm-hackathon
  ☆9Updated last year
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆30Updated 2 years ago
• jacksund / simmate
  Simmate is a toolbox and full-stack framework for chemistry research.
  ☆30Updated this week
• hackingmaterials / rocketsled
  plug-n-play black box optimizer for high-throughput computing
  ☆47Updated 2 years ago
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆21Updated last month
• diffpy / pyobjcryst
  Python bindings to ObjCryst++ Object-Oriented Crystallographic Library
  ☆17Updated 6 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆44Updated 5 months ago
• materialsproject / foundation
  ☆17Updated last month
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 7 months ago
• 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…
  ☆27Updated 3 months ago
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated this week
• Andrew-S-Rosen / cbe504
  CBE 504 at Princeton
  ☆16Updated 2 weeks ago
• bkoz37 / labutil
  Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
  ☆15Updated 4 years ago
• deepmodeling / dpdispatcher
  generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
  ☆51Updated last week
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated 3 weeks ago
• HECBioSim / Longbow
  Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run l…
  ☆17Updated last month