Alternatives and similar repositories for yarp

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

• zhaoqy1996 / YARP
  ☆49Updated 3 years ago
• qcscine / chemoton
  ☆54Updated 2 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 2 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 3 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated 2 weeks ago
• 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).
  ☆119Updated 4 months ago
• emartineznunez / AutoMeKin
  Automated discovery of reaction Mechanisms and Kinetics
  ☆28Updated 5 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆123Updated 3 months ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆41Updated last week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆68Updated 3 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• faccts / opi
  ORCA Python Interface
  ☆105Updated 3 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆59Updated 2 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆71Updated last year
• BingqingCheng / cace
  ☆110Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆111Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆56Updated 10 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆22Updated 5 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆72Updated last year
• 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…
  ☆49Updated 2 months ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆65Updated 2 weeks ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆74Updated 2 weeks ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆125Updated last month
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆80Updated 6 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆133Updated last week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆22Updated last year
• tobacco-mofs / tobacco_3.0
  ☆66Updated 4 years ago