Alternatives and similar repositories for yarp

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

• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• qcscine / chemoton
  ☆53Updated last month
• 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).
  ☆113Updated 3 months ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆65Updated 2 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆62Updated last week
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆24Updated 2 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 3 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 3 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 9 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆35Updated last week
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• tobacco-mofs / tobacco_3.0
  ☆65Updated 4 years ago
• emartineznunez / AutoMeKin
  Automated discovery of reaction Mechanisms and Kinetics
  ☆26Updated 4 months ago
• cc-ats / mlp_tutorial
  ☆30Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆105Updated this week
• faccts / opi
  ORCA Python Interface
  ☆96Updated last week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆70Updated last year
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆59Updated last month
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆62Updated 11 months ago
• BingqingCheng / cace
  ☆106Updated 2 weeks ago
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated last year
• imagdau / aseMolec
  ☆30Updated last month
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆50Updated this week
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆71Updated 2 months ago