Alternatives and similar repositories for surface-sampling:

Users that are interested in surface-sampling are comparing it to the libraries listed below

• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆39Updated last week
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆39Updated last month
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆31Updated 2 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆64Updated last month
• zhaoqy1996 / YARP
  ☆39Updated 2 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 4 months ago
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆49Updated this week
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated 2 months ago
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆23Updated last year
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆21Updated last year
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆74Updated 4 years ago
• tobacco-mofs / tobacco_1.0
  ☆16Updated 7 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆48Updated 8 months ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆19Updated 7 months ago
• lanl / NEXMD
  ☆27Updated 11 months ago
• kjappelbaum / moffragmentor
  Split a MOF into its building blocks.
  ☆21Updated 2 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆41Updated last week
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 4 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆47Updated 3 weeks ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆74Updated last month
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆33Updated last year
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆18Updated 6 months ago
• imagdau / aseMolec
  ☆23Updated 9 months ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆13Updated 2 months ago
• angeloziletti / ai4materials
  Deep learning for crystal-structure recognition and analysis of atomic structures
  ☆41Updated 11 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 3 months ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …
  ☆23Updated this week
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆70Updated 2 months ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 2 years ago