Alternatives and similar repositories for deepks-kit:

Users that are interested in deepks-kit are comparing it to the libraries listed below

• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 6 months ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆75Updated last week
• zhangylch / REANN
  ☆56Updated last month
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆163Updated 2 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆108Updated this week
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆87Updated 11 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆64Updated this week
• deepmodeling / CrystalFormer
  Space Group Informed Transformer for Crystalline Materials Generation
  ☆61Updated 5 months ago
• Xiaoxun-Gong / DeepH-E3
  ☆83Updated last year
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆203Updated this week
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆40Updated 2 months ago
• deepmodeling / dflow
  Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…
  ☆66Updated this week
• ACEsuit / mace-mp
  MACE-MP models
  ☆64Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆84Updated 3 months ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆91Updated 2 years ago
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆99Updated 7 months ago
• pyscf / gpu4pyscf
  A plugin to use Nvidia GPU in PySCF package
  ☆161Updated this week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆68Updated 2 years ago
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆136Updated this week
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆73Updated last month
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆60Updated 10 months ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
  ☆59Updated 2 weeks ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆117Updated 2 years ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆244Updated 3 weeks ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆105Updated 2 years ago
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆64Updated 6 years ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆144Updated last week
• 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…
  ☆26Updated 4 years ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆69Updated 5 months ago
• MaginnGroup / PyLAT
  ☆105Updated 2 years ago