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
  ☆25Updated 6 years ago
• HouGroup / mdgo
  A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
  ☆24Updated last year
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated 2 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆43Updated this week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 8 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆77Updated 4 years ago
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆37Updated 2 years ago
• icomse / 9th_workshop_ml_for_molecules
  Repository for 9th I-CoMSE virtual workshop for machine learning for molecules
  ☆12Updated last month
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆36Updated this week
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years 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…
  ☆42Updated 3 months ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 3 years ago
• kbsezginel / lammps-data-file
  [UNMAINTAINED] Lammps data file creation
  ☆26Updated 7 years 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…
  ☆27Updated 4 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆35Updated 11 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 11 months ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆50Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• rytheranderson / cif2lammps
  For the conversion of crystal systems (as cifs) to LAMMPS inputs
  ☆23Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 2 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆35Updated 9 years ago
• lcmd-epfl / cell2mol
  ☆26Updated this week