Alternatives and similar repositories for shadyquant

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

• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• salinisenthil / ConnGO
  Workflow for CONNectivity preserving Geometry Optimization
  ☆11Updated 4 years ago
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 3 years ago
• lcmd-epfl / volcanic
  A program to automatically generate volcano plots for catalysis.
  ☆15Updated 11 months ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• coleygroup / QM-augmented_GNN
  ☆21Updated 2 years ago
• henryorton / paramagpy
  Calculating paramagnetic NMR effects in proteins
  ☆10Updated 3 years ago
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆23Updated last year
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated last year
• usccolumbia / materialsUQ
  Uncertainty Quantification for Materials Property Prediction: a Benchmark Study
  ☆17Updated last year
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆21Updated 3 weeks ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆13Updated 3 years ago
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆22Updated 4 years ago
• Edinburgh-Chemistry-Teaching / Data-driven-chemistry
  ☆34Updated 2 years ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 10 months ago
• automatedchemistry / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆19Updated 3 weeks ago
• icanswim / qchem
  An exploration of the state of the art in the application of data science to quantum chemistry.
  ☆13Updated last month
• aspuru-guzik-group / golem
  Golem: an algorithm for robust experiment and process optimization
  ☆18Updated 4 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 4 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• mojaie / kiwiii
  (inactive) A web application client for chemical data analysis and visualization.
  ☆16Updated 3 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated last week
• andysim / MPIDOpenMMPlugin
  OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
  ☆10Updated 9 months ago
• gabor1 / chemrev-gpr
  Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020
  ☆12Updated 4 years ago
• majhas / self-refining-dft
  ☆25Updated 3 months ago
• petervanya / DPDsim
  A dissipative particle dynamics (DPD) project.
  ☆11Updated 2 years ago