Alternatives and similar repositories for minervachem:

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

• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated 2 months ago
• materials-data-facility / awesome-bayesian-optimization
  ☆40Updated last year
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆36Updated 3 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆50Updated last month
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆15Updated last year
• jevandezande / spectra
  A package for plotting and manipulating 1D spectra
  ☆11Updated 9 months ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆47Updated last month
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆31Updated this week
• CederGroupHub / sparse-lm
  Sparse Linear Regression Models
  ☆17Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• learningmatter-mit / GLAMOUR
  Graph Learning over Macromolecule Representations
  ☆21Updated 2 years ago
• croningp / electrondensity2
  ☆11Updated 7 months ago
• pythoninchemistry / intro_python_chemists
  An open-source, online textbook introducing Python programming to chemistry students
  ☆26Updated 4 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• Jonas-Verhellen / Bayesian-Illumination
  Bayesian Illumination is an accelerated generative model for optimization of small molecules.
  ☆16Updated last week
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆48Updated 9 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆24Updated 3 weeks ago
• lukasturcani / stk-vis
  A cross-platform application for visualization of molecular databases.
  ☆33Updated 2 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆45Updated this week
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆45Updated this week
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆18Updated last month
• kzfm / pygamess
  GAMESS wrapper for Python
  ☆45Updated last year
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆23Updated 3 weeks ago
• lamalab-org / PolyMetriX
  ☆17Updated 3 weeks ago
• dkoes / Open-Source-Molecular-Modelling
  ☆16Updated 8 years ago