Alternatives and similar repositories for data_coordinchi

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

• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 4 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated 2 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆60Updated 8 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆64Updated last week
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• qcscine / chemoton
  ☆54Updated 2 months ago
• marcinmiklitz / pywindow
  pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆25Updated 2 months ago
• qcscine / molassembler
  Chemoinformatics toolkit with support for inorganic molecules
  ☆44Updated 2 months ago
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆16Updated 3 years ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆47Updated last year
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆40Updated 4 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• lukasturcani / stk-vis
  A cross-platform application for visualization of molecular databases.
  ☆33Updated 2 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆52Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆51Updated last week
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• nlesc-nano / CAT
  A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
  ☆20Updated 6 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 weeks ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 months ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• WilmerLab / mofun
  ☆25Updated 2 years ago
• PistoiaAlliance / UDM
  The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…
  ☆20Updated 4 years ago
• qcscine / sparrow
  ☆86Updated 2 months ago
• selimsami / qforce
  ☆61Updated 5 months ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆24Updated 7 months ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆115Updated last month