Alternatives and similar repositories for mlatom

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

• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆108Updated 8 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆97Updated this week
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆114Updated 3 weeks ago
• zhaoqy1996 / YARP
  ☆46Updated 3 years ago
• Isra3l / ligpargen
  ☆69Updated 6 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆62Updated 10 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 3 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆73Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated last month
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated 2 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆40Updated 5 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• 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
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆99Updated last year
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆23Updated last year
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated last week
• cc-ats / mlp_tutorial
  ☆29Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆58Updated last month
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆147Updated 10 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆149Updated last week
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆57Updated 7 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆80Updated last year
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆58Updated 4 months ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆107Updated this week
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆70Updated last month
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆65Updated last year
• isayevlab / AIMNet2
  ☆143Updated 10 months ago
• tobacco-mofs / tobacco_3.0
  ☆56Updated 4 years ago
• grimme-lab / xtb_docs
  ☆35Updated 2 months ago