viktorzaverkin

viktorzaverkin's Stars

• general-molecular-simulations/so3lr

  SO3krates and Universal Pairwise Force Field for Molecular Simulation

  Language:Python44

• orbital-materials/orb-models

  ORB forcefield models from Orbital Materials

  Language:Python16919

• isayevlab/AIMNet2

  Language:Python8724

• Ramprasad-Group/PSP

  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

  Language:Jupyter Notebook3113

• tblite/tblite

  Light-weight tight-binding framework

  Language:Fortran9635

• BingqingCheng/cace

  Language:Python4110

• andyljones/pybbfmm

  Black-box fast multipole method package for Python

  Language:Python468

• sigeisler/s2gnn

  6

• ilyes319/mfn

  Language:Python11

• LarsSchaaf/Guaranteed-Non-Local-Molecular-Dataset

  A dataset for benchmarking non-local capabilities of geometric machine learning models.

  6

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran572144

• ICAMS/TensorPotential

  TensorFlow based interface for ML potentials development, fitting and evaluation

  Language:Python84

• duyhominhnguyen/conan-fgw

  [ICML 2024] Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks.

  Language:Python202

• thomasple/FeNNol

  Force-field-enhanced Neural Networks optimized library

  Language:Python233

• arthurkosmala/EwaldMP

  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)

  Language:Python423

• google-research/e3x

  E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.

  Language:Python845

• jla-gardner/load-atoms

  ⚛ download and manipulate atomistic datasets

  Language:Python372

• astro-informatics/s2fft

  Differentiable and accelerated spherical transforms with JAX

  Language:Jupyter Notebook1299

• nec-research/Adaptive-Message-Passing

  Official Repository of Adaptive Message Passing

  Language:Jupyter Notebook151

• openmm/openmm-plumed

  OpenMM plugin to interface with PLUMED

  Language:C++5923

• materialsproject/matbench

  Matbench: Benchmarks for materials science property prediction

  Language:Python11648

• davkovacs/BOTNet-datasets

  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.

  172

• apax-hub/apax

  A flexible and performant framework for training machine learning potentials.

  Language:Python152

• nec-research/graph-sum-product-networks

  Official Repository of ICLR 2024 paper "Tractable Probabilistic Graph Representation Learning with Graph-Induced Sum-Product Networks"

  Language:Python7

• ochsenfeld-lab/adaptive_sampling

  Adaptive sampling algorithms for molecular transitions

  Language:Python9

• openmm/spice-dataset

  A collection of QM data for training potential functions

  Language:Python1529

• aspuru-guzik-group/chemical_vae

  Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

  Language:Python487182

• atomicarchitects/equiformer

  [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

  Language:Python20238

• BaratiLab/GAMD

  Data and code for graph neural network accelerated molecular dynamics

  Language:Jupyter Notebook3310

• pnnl/mol_dgnn

  Molecular Dynamic Graph Neural Network

  Language:Python192