19 skills found
atomistic-machine-learning / SchnetpackSchNetPack - Deep Neural Networks for Atomistic Systems
SINGROUP / DscribeDScribe is a python package for creating machine learning descriptors for atomistic systems.
UppASD / UppASDThe UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.
Luthaf / VesinCompute neighbor lists for atomistic systems
metatensor / MetatrainTrain, fine-tune, and manipulate machine learning models for atomistic systems
llnl / MgmolMGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.
learningmatter-mit / Atomistic Adversarial AttacksCode for performing adversarial attacks on atomistic systems using NN potentials
mholmboe / AtomAtomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems
SINGROUP / MatidMatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.
vanderkamp / Enlighten2Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
marcvanderkamp / EnlightenProtocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
nomad-coe / MatidMatID is a Python package for identifying and analyzing atomistic systems based on their structure.
IsakFalk / Atomistic Transfer MekrrTransfer learning for atomistics systems using GNNs and Kernel Mean Embeddings
max-radin / VASPLABMATLAB functions for processing data from the Vienna Ab initio Simulation Package (VASP) and performing other common tasks related to the atomistic modeling of solid-state systems.
VoroTop / VoroTopTopology-based structural analysis of atomistic systems using Voronoi tessellation. Identifies crystal structures, defects, and grain boundaries robustly without parameter tuning.
ananvodo / Hydrogen Bond Interaction Calculations For Gromacs MD SimulationsProgram to calculate hydrogen bond interactions in MD simulations in Gromacs 5.x or higher, for any system, independent of the Atomistic Force-filed used.
rahulkhorana / PolyatomicComplexesRepresentations of atomistic systems.
wjyan39 / XequiNet TensorMachine Learning tensorial properties of atomistic systems with XequiNet.
IAlibay / SaltpyA python toolset for calculating and adding salt concentration to solvated atomistic systems
