Alternatives and similar repositories for geodesic-interpolate

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

• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆102Updated 3 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆113Updated 10 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated 3 weeks ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆74Updated 3 months 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).
  ☆101Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆106Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆60Updated 3 weeks ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆67Updated last year
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆106Updated 3 weeks ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆62Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 5 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• qcscine / chemoton
  ☆51Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆53Updated last week
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆121Updated last week
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆69Updated last year
• imagdau / aseMolec
  ☆30Updated last month
• selimsami / qforce
  ☆61Updated 2 months ago
• BingqingCheng / cace
  ☆90Updated last week
• tblite / tblite
  Light-weight tight-binding framework
  ☆157Updated last month
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆81Updated 4 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆66Updated 2 weeks ago
• molmod / psiflow
  scalable molecular simulation
  ☆137Updated last week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• 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
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆48Updated this week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago