Alternatives and similar repositories for mlatom

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

• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆97Updated 2 weeks ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆119Updated this week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆65Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆100Updated last week
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆154Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 10 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• Isra3l / ligpargen
  ☆71Updated 8 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated this week
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 5 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆52Updated this week
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆59Updated 5 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆156Updated 2 weeks ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆61Updated 3 weeks ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆148Updated 11 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…
  ☆27Updated 5 years ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆65Updated 3 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆76Updated this week
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆83Updated last year
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆18Updated last month
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆23Updated last year
• isayevlab / AIMNet2
  ☆147Updated 11 months ago
• faccts / opi
  ORCA Python Interface
  ☆80Updated this week
• grimme-lab / xtb_docs
  ☆35Updated 3 weeks ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆83Updated last month
• cc-ats / mlp_tutorial
  ☆29Updated last year
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆59Updated 8 months ago