yimaverickxia Goto Github PK

18337

18.337 - Parallel Computing and Scientific Machine Learning

alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

awesome-deep-learning-papers

The most cited deep learning papers

awesome-equivariant-network

Paper list for equivariant neural network

best-of-ml-python

🏆 A ranked list of awesome machine learning Python libraries. Updated weekly.

csld

Compressive sensing lattice dynamics

d2l-en

Interactive deep learning book with multi-framework code, math, and discussions. Adopted at 175 universities.

dmftwdft

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

e3nn_little

egnn

egnn-pytorch

Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch

equivariant-benchmark

Benchmarking equivariant neural networks.

fc_analysis

Analysis tool for force constants

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

ph_analysis

Analysis tools for phonons

ph_plotter

Plotting Tools for Phonon Band Structures

piecewise-embedded-atom-neural-networks-potential

qmpy

A suite of computational materials science tools.

se3-transformer-public

code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503

spring_cluster

Combined spring constant and cluster expansion code

thermocepstrum

Code to compute thermal conductivity through cepstral analysis of heat flux time series.

upho

Band unfolding for phonons

vaspbandunfolding

a python class for dealing with VASP WAVECAR.