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
  ☆26Updated 7 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 2 months ago
• libAtoms / GAP
  ☆44Updated 2 weeks ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆76Updated 7 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated this week
• TRI-AMDD / CAMD
  Agent-based sequential learning software for materials discovery
  ☆62Updated last year
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• schnarc / SchNarc
  ☆26Updated 3 years ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆64Updated 10 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆50Updated 3 months ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆29Updated 5 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• ulissigroup / GASpy
  ☆73Updated 4 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated 2 years ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 5 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆28Updated last year
• HouGroup / mdgo
  A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
  ☆26Updated last year
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆30Updated 5 years ago
• materialsproject / reaction-network
  Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …
  ☆122Updated 11 months ago
• selimsami / qforce
  ☆61Updated 6 months ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated 2 months ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• Crespo-Otero-group / fromage
  Framework for Molecular Aggregate Excitation
  ☆30Updated 2 months ago
• digital-chemistry-laboratory / multiwfn-mac-build
  A build recipe for Multiwfn on MacOS
  ☆40Updated this week
• zhengl0217 / Perovskite-Electronic-Structure-Feature-Python
  Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
  ☆29Updated 6 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated 2 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 2 months ago
• WilmerLab / mofun
  ☆25Updated 2 years ago