sakibmatin
Machine Learning, Statistical Mechanics and Quantum Chemistry.
Los Alamos National LabLos Alamos, NM
sakibmatin's Stars
huggingface/transformers
🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.
typst/typst
A new markup-based typesetting system that is powerful and easy to learn.
HarisIqbal88/PlotNeuralNet
Latex code for making neural networks diagrams
NVIDIA/DeepLearningExamples
State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.
thuml/Transfer-Learning-Library
Transfer Learning Library for Domain Adaptation, Task Adaptation, and Domain Generalization
amirgholami/PyHessian
PyHessian is a Pytorch library for second-order based analysis and training of Neural Networks
f-dangel/backpack
BackPACK - a backpropagation package built on top of PyTorch which efficiently computes quantities other than the gradient.
mrkllntschpp/lammps-tutorials
LAMMPS tutorials for Beginners
simongravelle/lammps-input-files
LAMMPS inputs and data files
materialsvirtuallab/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
openmm/spice-dataset
A collection of QM data for training potential functions
NVIDIA-AI-IOT/jetson-intro-to-distillation
A tutorial introducing knowledge distillation as an optimization technique for deployment on NVIDIA Jetson
jcmgray/autoray
Abstract your array operations.
MDIL-SNU/SevenNet
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
Eipgen/Neural-Network-Models-for-Chemistry
A collection of Nerual Network Models for chemistry
uiocompcat/tmQM
tmQM dataset files
jochym/Elastic
A module for ASE for elastic constants calculation.
nuwan-d/LAMMPS_tutorials_for_short_courses
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
JuliaPy/MicroMamba.jl
Julia interface to the MicroMamba package manager.
vertaix/LLM-Prop
A repository for the LLM-Prop implementation
lammpstutorials/lammpstutorials-inputs
LAMMPS input from lammpstutorials.github.io
Arif-PhyChem/datasets_and_databases_4_MLPs
pyiron/pyiron_meltingpoint
A fully automated approach to determine the melting temperature of crystalline materials
atomistic-ml/ani-1xnr
Machine learning interatomic potential for condensed-phase reactive chemistry
simongravelle/how-to-lammps
How-to perform LAMMPS simulations
EPCCed/archer2-advanced-use-of-lammps
Repo for Advanced Use of LAMMPS course
m-gallegos/SchNet4AIM
This repository gathers the SchNet4AIM code along with some instructions and readme files.
cbrackley/simple_lammps_tutorial
A simple tutorial for simulating polymers in LAMMPS.
jeherr/element-encoder
Autoencoder neural network to compress properties of atomic species into a vector representation
pyiron-workshop/lammps-workshop-2023
pyiron contribution to the LAMMPS workshop in 2023