Alternatives and similar repositories for i-pi-archive:

Users that are interested in i-pi-archive are comparing it to the libraries listed below

• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated 2 months ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 7 months ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆41Updated last year
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated last month
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• lab-cosmo / i-pi-dev_archive
  Development version of i-PI
  ☆21Updated 6 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 5 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated 2 months ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆95Updated last month
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• erikkjellgren / SlowQuant
  ☆43Updated this week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 7 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆60Updated 6 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆25Updated last year
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 9 months ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆66Updated 7 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆91Updated 5 months ago
• libAtoms / GAP
  ☆41Updated last month
• SINGROUP / SOAPLite
  Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
  ☆44Updated 5 years ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 3 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…
  ☆72Updated last month
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆92Updated 3 years ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆87Updated 2 years ago
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆21Updated 4 years ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆52Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated 9 months ago
• ICAMS / lammps-user-pace
  ☆29Updated 2 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆115Updated 2 years ago