Alternatives and similar repositories for SOAPLite

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

• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆65Updated 7 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆28Updated 2 years ago
• bartolsthoorn / SOAPY
  SOAP (Smooth Overlap of Atomic Positions) implementation with numpy
  ☆11Updated 7 years ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated last week
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆35Updated 2 months ago
• lab-cosmo / SA-GPR
  ☆21Updated 6 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated 10 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆126Updated last month
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆73Updated 5 months ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆37Updated 9 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last month
• libAtoms / GAP
  ☆44Updated 2 months ago
• ICAMS / python-ace
  ☆100Updated last year
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆30Updated 2 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• materialyzeai / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 5 years ago
• Linux-cpp-lisp / sitator
  Unsupervised landmark analysis for jump detection in molecular dynamics simulations.
  ☆13Updated 4 years ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆57Updated 2 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆46Updated last year
• MDIL-SNU / AMP2
  ☆22Updated 2 years ago
• materials / mint
  Materials Interface: methods in computational materials science
  ☆26Updated 8 years ago
• zhangylch / REANN
  ☆62Updated last year
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆71Updated 6 months ago
• ulissigroup / vasp-interactive
  ☆72Updated 2 years ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆36Updated this week