Alternatives and similar repositories for YARP:

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

• duartegroup / mlp-train
  MLP training for molecular systems
  ☆43Updated last week
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆13Updated 6 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated 4 months ago
• cc-ats / mlp_tutorial
  ☆26Updated last year
• qcscine / chemoton
  ☆46Updated 6 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆84Updated last week
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆19Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆52Updated this week
• emartineznunez / AutoMeKin
  Automated discovery of reaction Mechanisms and Kinetics
  ☆22Updated last month
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆77Updated 3 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆61Updated 10 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated last month
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆15Updated 4 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆47Updated 6 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆17Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆33Updated 8 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆50Updated last month
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆49Updated 2 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 7 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 9 months ago
• Isra3l / ligpargen
  ☆62Updated 3 months ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆41Updated 5 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 7 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆66Updated last week