eminamitani

eminamitani's Stars

• MotokiShiga/sova-cui

  Language:Python1

• paul-voyles/femsim-hrmc

  Package to simulation fluctuation electron microscopy from an atomic model and perform hybrid reverse Monte Carlo structure refinements against fluctuation microscopy data and an empirical interatomic potential.

  Language:Fortran66

• AIRI-Institute/nablaDFT

  nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

  Language:Python15916

• mrzv/dionysus

  Library for computing persistent homology

  Language:C++14531

• MaxH1996/PaiNN-in-PyG

  Implementing PaiNN in Pytorch Geometric

  Language:Jupyter Notebook122

• Yangxinsix/painn-sli

  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces"

  Language:Python193

• abelcarreras/DynaPhoPy

  Phonon anharmonicity analysis from molecular dynamics

  Language:Python11351

• atomicarchitects/equiformer_v2

  [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

  Language:Python19726

• glotzerlab/freud

  Powerful, efficient particle trajectory analysis in scientific Python.

  Language:C++27349

• pyiron/pyiron

  pyiron - an integrated development environment (IDE) for computational materials science.

  Language:Jupyter Notebook35947

• torchmd/torchmd

  End-To-End Molecular Dynamics (MD) Engine using PyTorch

  Language:Python55275

• brucefan1983/GPUMD

  Graphics Processing Units Molecular Dynamics

  Language:Cuda453114

• ACEsuit/mace

  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

  Language:Python492180

• GraphPKU/DisGNN

  Language:Python81

• microsoft/AI2BMD

  AI-powered ab initio biomolecular dynamics simulation

  Language:Python17319

• chaitjo/geometric-gnn-dojo

  Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

  Language:Jupyter Notebook46442

• 20171130/Equivariant-NN-Zoo

  A library for building equivariant neural networks and a zoo of implementations & examples.

  Language:Python314

• compmatscirpi/SHIK-potential

  Language:C++71

• ricosjp/siml

  SiML - a Simulation ML library

  Language:Python215

• yellowshippo/isogcn-iclr2021

  IsoGCN code for ICLR2021

  Language:Python466

• semodi/tensorfield-torch

  Tensorfieldnetworks implemented in pytorch

  Language:Jupyter Notebook31

• tksmatsubara/symplectic-adjoint-method

  Code for "Symplectic Adjoint Method for Exact Gradient of Neural ODE with Minimal Memory," NeurIPS, 2021.

  Language:Python143

• mir-group/allegro

  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

  Language:Python32646

• Xiaoxun-Gong/DeepH-E3

  Language:Python7017

• jw9730/hot

  [NeurIPS'21] Higher-order Transformers for sets, graphs, and hypergraphs, in PyTorch

  Language:Python608

• CommutativeGrid/commutazzio

  Language:Python1

• MDIL-SNU/SevenNet

  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

  Language:Python11013

• ealcobaca/mlglass

  We share in this repository some codes and data used during our research about glass property prediction and the design of new glasses.

  Language:Jupyter Notebook42

• drcassar/SciGlass

  The database contains a vast set of data on the properties of glass materials.

  103

• drcassar/glasspy

  Python module for scientists working with glass materials

  Language:Python267