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
  ☆111Updated 3 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).
  ☆124Updated 5 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆124Updated 3 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 2 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last month
• faccts / opi
  ORCA Python Interface
  ☆106Updated this week
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆118Updated 3 weeks ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆128Updated 2 weeks 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…
  ☆76Updated 7 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆73Updated last year
• imagdau / aseMolec
  ☆32Updated 3 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆67Updated 3 weeks ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆128Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆62Updated 9 months ago
• 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…
  ☆50Updated 3 months ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• BingqingCheng / cace
  ☆113Updated this week
• tblite / tblite
  Light-weight tight-binding framework
  ☆181Updated 3 weeks ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆153Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆133Updated last week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆97Updated 2 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆72Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• qcscine / chemoton
  ☆54Updated 3 months ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆55Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆97Updated 3 weeks ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆74Updated 6 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆128Updated last week