Alternatives and similar repositories for PROPhet

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

• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• SINGROUP / SOAPLite
  Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
  ☆45Updated 5 years ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆118Updated 2 months ago
• zhangylch / REANN
  ☆59Updated 6 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆120Updated 2 years ago
• ulissigroup / vasp-interactive
  ☆67Updated 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 last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆62Updated 10 months ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 5 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆96Updated last week
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆94Updated last month
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated last year
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated 11 months ago
• libAtoms / GAP
  ☆42Updated 2 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated last week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆95Updated 3 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆108Updated 3 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆49Updated 3 years ago
• WMD-group / SMACT
  Python package to aid materials design and informatics
  ☆110Updated last week
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆114Updated last week
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆70Updated 2 weeks ago