Alternatives and similar repositories for ipcsp

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

• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• zhangylch / REANN
  ☆62Updated last year
• BingqingCheng / cace
  ☆111Updated 2 weeks ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated last week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆133Updated 2 weeks ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆68Updated 3 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated last week
• materialyzeai / matcalc
  A python library for calculating materials properties from the PES
  ☆129Updated this week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆80Updated 7 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆77Updated 2 weeks ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆28Updated 2 years ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆42Updated 2 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated 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…
  ☆29Updated 5 years ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆94Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆124Updated 3 months ago
• tobacco-mofs / tobacco_3.0
  ☆66Updated 4 years ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆24Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• Xiaoxun-Gong / DeepH-E3
  ☆109Updated 2 years ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 3 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month
• PV-Lab / FTCP
  FTCP code
  ☆36Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• ICAMS / python-ace
  ☆101Updated last year
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆69Updated 10 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆39Updated this week
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆62Updated 5 months ago