Amit Gupta's repositories
CECAM-ASE-2023
Examples and tutorials for CECAM-ASE 2023
algo_sedwick_python
Python port of sedwick code
bodipy
ML on BODIPY molecules
colabfit-portable-models
Examples of portable TorchScript Models
CoordinateTransformations.jl
A fresh approach to coordinate transformations...
e3nn
A modular framework for neural networks with Euclidean symmetry
e3nn.c
Pure C implementation of e3nn
enzyme-conda-recipes
Conda recipes
enzyme_optim_diff
temporary repository for enzyme demo
kim-api
The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and easy retrieval of interatomic models and data.
kim-nequip
Small utility fork of nequip to port NequIP models to OpenKIM compatible format
KIM-WCCM24
System installation scripts for WCCM 24
kimpy
Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.
kliff
KIM-based Learning-Integrated Fitting Framework (KLIFF).
kliff_torch
More integrated version of KLIFF for ML based potential training and porting to kim-api
libdescriptor_docs
Documentation for libdescriptor
mdstresslab
MDStressLab in C++
pair_nequip
Double version of nequip pair potential
quadpy
:triangular_ruler: Numerical integration (quadrature, cubature) in Python
sympytorch
Turning SymPy expressions into PyTorch modules.
temp_4_pytorch
Temporary git repo for pytorch forum scripts