Alternatives and similar repositories for geodesic-interpolate:

Users that are interested in geodesic-interpolate are comparing it to the libraries listed below

• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆96Updated 6 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆87Updated 2 weeks ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆68Updated 5 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆80Updated last month
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 3 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 8 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆55Updated last month
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated this week
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆62Updated 11 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆90Updated last week
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated 8 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated last week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆76Updated 2 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆72Updated 3 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 2 weeks ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆53Updated 5 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆78Updated last year
• zhangylch / REANN
  ☆58Updated 4 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆77Updated 4 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 3 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated 11 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• Isra3l / ligpargen
  ☆63Updated 4 months ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆100Updated last month
• selimsami / qforce
  ☆58Updated 3 weeks 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 4 years ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆41Updated this week
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆111Updated last month