Pinned Repositories
-Internet-of-Things-with-Python-and-Raspberry-Pi
Internet of Things with Python and Raspberry Pi, published by Packt
15-minute-apps
15 minute (small) desktop apps built with PyQt
a_little_book_of_python_for_multivariate_analysis
A Little Book of Python for Multivariate Analysis
abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
ACDB
aimnet
Atoms In Molecules Neural Network Potential
ani_ext
Python interface to new ANI models
forcebalance
Systematic force field optimization.
pysimm
python simulation interface for molecular modeling
plin1112's Repositories
plin1112/ani_ext
Python interface to new ANI models
plin1112/ANI-Tools
plin1112/Auto3D_pkg
Auto3D generates low-energy conformers from SMILES/SDF
plin1112/AutomaticWeightedLoss
Multi-task learning using uncertainty to weigh losses for scene geometry and semantics, Auxiliary Tasks in Multi-task Learning
plin1112/cclib
Parsers and algorithms for computational chemistry logfiles
plin1112/chembl_webresource_client
Official Python client for accessing ChEMBL API.
plin1112/competitive-programmer-handbook-python
Python Implementation of all the Competitive Programmer Handbook Algorithms
plin1112/dft-book
A book on modeling materials using VASP, ase and vasp
plin1112/dimenet
DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)
plin1112/dpgen
The deep potential generator
plin1112/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
plin1112/LambdaNetworks
Implementing Lambda Networks using Pytorch
plin1112/lightpipes
LightPipes for Python, "Pure Python version"
plin1112/moltemplate
A general cross-platform text-based molecule builder for LAMMPS
plin1112/netket
Machine learning algorithms for many-body quantum systems
plin1112/patent-reaction-extraction
Text mining of chemical reactions
plin1112/pennylane
PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
plin1112/process_PubChem_SMILES
plin1112/ProgrammingProjects
C++ Programming Tutorial in Chemistry
plin1112/pyRMSD
pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of structures. It is specially tuned to do fast collective RMSD calculations, as pairwise RMSD matrices.
plin1112/PYSEQM
an interface to semi-empirical quantum chemistry methods implemented with pytorch
plin1112/pytorch-tabular
Some examples of using PyTorch for tabular data
plin1112/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
plin1112/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
plin1112/QCFractal
A distributed compute and database platform for quantum chemistry.
plin1112/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
plin1112/SCFNN
plin1112/spice-dataset
A collection of QM data for training potential functions
plin1112/torch-dftd
pytorch implementation of dftd2 & dftd3
plin1112/torchani
Accurate Neural Network Potential on PyTorch