#Molecular-dynamics
Showing 36 of 36 repositories tagged #molecular-dynamics, ranked by stars
A deep learning package for many-body potential energy representation and molecular dynamics
NequIP is a code for building E(3)-equivariant interatomic potentials
SchNetPack - Deep Neural Networks for Atomistic Systems
Graphics Processing Units Molecular Dynamics
An open library for the analysis of molecular dynamics trajectories
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Powerful, efficient particle trajectory analysis in scientific Python.
Tensorflow + Molecules = TensorMol
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Universal interatomic potentials for advanced materials modeling
Python interface of cpptraj
Notebook-integrated tools for molecular simulation and visualization
p4vasp, the VASP Visualization Tool
Protein and molecule viewer, editor, simulator
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
Atoms In Molecules Neural Network Potential
Fully automated high-throughput MD pipeline
a python package for the interfacial analysis of molecular simulations
LLM-powered agents for scientific research automation
Unsupervised learning of atomic scale dynamics from molecular dynamics.
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)
Particle-mesh based calculations of long-range interactions in PyTorch
Generating Deep Potential with Python
Real time molecular dynamics in the browser using LAMMPS
A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
HOOMD-blue example scripts.
Python toolkit for molecular dynamics analysis
python library for dimensionality reduction
MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
Python data analysis package for active and soft matter simulations
This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the crystal grains of the inorganic salts formed during the SEI's reaction.