Alternatives and similar repositories for reciprocalspaceship:

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

• rs-station / careless
  Merge X-ray diffraction data with Wilson's priors, variational inference, and metadata
  ☆16Updated 2 weeks ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆76Updated this week
• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆33Updated 4 years ago
• selimsami / qforce
  ☆57Updated 2 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆16Updated 2 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆67Updated this week
• openmm / openmmexampleplugin
  An example of how to write a plugin for OpenMM
  ☆31Updated 11 months ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆122Updated 2 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆107Updated this week
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last week
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆32Updated 9 months ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆72Updated this week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆65Updated this week
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 6 months ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆60Updated 2 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆111Updated 2 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆114Updated 2 years ago
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆40Updated last year
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆86Updated last year
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 3 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 11 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆86Updated 5 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆77Updated 4 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆62Updated last month
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆90Updated 2 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 5 years ago
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆35Updated last year
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆128Updated 3 months ago