Alternatives and similar repositories for chemlg

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

• kbsezginel / chem-tools-tutorials
  Computational chemistry software tutorials
  ☆27Updated 7 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 3 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• qcscine / molassembler
  Chemoinformatics toolkit with support for inorganic molecules
  ☆44Updated 4 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last month
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆46Updated 3 weeks ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆45Updated last year
• schnarc / SchNarc
  ☆26Updated 3 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated 2 years ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 4 years ago
• TRI-AMDD / CAMD
  Agent-based sequential learning software for materials discovery
  ☆62Updated 2 years ago
• marcinmiklitz / pywindow
  pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆25Updated 4 months ago
• zhenpengyao / Supramolecular_VAE
  ☆35Updated 4 months ago
• selimsami / qforce
  ☆62Updated 7 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆47Updated 2 years ago
• zhengl0217 / Perovskite-Electronic-Structure-Feature-Python
  Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
  ☆29Updated 6 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 3 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated last week
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆55Updated last week
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• tobacco-mofs / tobacco_1.0
  ☆19Updated 8 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆56Updated 3 weeks ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆65Updated 11 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• materialsproject / reaction-network
  Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …
  ☆122Updated last year
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 5 years ago