98,650 Works

ReaxFF potential for Zn-O-H systems developed by Raymand et al. (2008) v000

Ellad Tadmor
LAMMPS ReaxFF potential for Zn-O-H systems ('pair_style reax/c' with potential file ffield.reax.ZnOH2 and additional control and charge equilibration information). Based on QM calculations for Zn(s), ZnO(s), and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], ReaxFF parameters were generated for Zn-O and Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, O-Zn-Zn and Zn-O-H valence angle energies. QM calculations were performed for the four crystal polymorphs of the wurtzite, zincblende, rocksalt and caesium chloride structures (the structures are also...

LAMMPS AIREBO-M potential for C-H developed by O'Connor, Andzelm, and Robbins (2015) v000

Ellad Tadmor
LAMMPS Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential with Morse long-range interactions for C-H systems ('pair_style airebo/morse' with potential file CH.airebo-m). Abstract: The Adaptive Intermolecular Reactive Empirical Bond Order potential (AIREBO) for hydrocarbons has been widely used to study dynamic bonding processes under ambient conditions. However, its intermolecular interactions are modeled by a Lennard-Jones (LJ) potential whose unphysically divergent power-law repulsion causes AIREBO to fail when applied to systems at high pressure. We present...

chemreps/chemreps: Molecular Machine Learning Representations

Dakota Folmsbee, Shiv Upadhyay, Amanda Dumi, Danielle Hiener & Devin Mulvey
The first beta release for chemreps implementing Coulomb Matrix, Bag of Bonds, and Bond Angle Torsion representations.

chemreps/chemreps: Molecular Machine Learning Representations

Dakota Folmsbee, Shiv Upadhyay, Amanda Dumi, Danielle Hiener & Devin Mulvey
The first beta release for chemreps implementing Coulomb Matrix, Bag of Bonds, and Bond Angle Torsion representations.

Dipy Deterministic Tracking

Greg Kiar
Pipeline for generating streamlines and creating connectomes from preprocessed diffusion images using Dipy. This tool is the boilerplate deterministic tractography provided within Dipy.

Dipy Deterministic Tracking

Greg Kiar
Pipeline for generating streamlines and creating connectomes from preprocessed diffusion images using Dipy. This tool is the boilerplate deterministic tractography provided within Dipy.

Freesurfer on OSG

Soichi Hayashi
Run freesurfer (v6) on Open Science Grid using fsurf command.

Dipy Deterministic Tracking

Greg Kiar
Pipeline for generating streamlines and creating connectomes from preprocessed diffusion images using Dipy. This tool is the boilerplate deterministic tractography provided within Dipy.

Dipy Deterministic Tracking

Greg Kiar
Pipeline for generating streamlines and creating connectomes from preprocessed diffusion images using Dipy. This tool is the boilerplate deterministic tractography provided within Dipy.

Dipy Deterministic Tracking

Greg Kiar
Pipeline for generating streamlines and creating connectomes from preprocessed diffusion images using Dipy. This tool is the boilerplate deterministic tractography provided within Dipy.

SUTRA 3

Alden Provost & Clifford I Voss

Anatomically-Informed Multiple Linear Assignment Problems for White Matter Bundle Segmentation

Paolo Avesani & Giulia Berto
A benchmark to test a tract segmentation method that takes into account information about both the underlying anatomy and the geometry of bundles at the same time.

LFP_analysis

Albert M Barth
Procedure files written in Igor Wavemetrics for spectral analysis of local field potentials.

LFP_analysis

Albert M Barth
Procedure files written in Igor Wavemetrics for spectral analysis of local field potentials.

hypre

Robert Falgout
hypre is a library of high performance preconditioners and solvers featuring multigrid methods for the solution of large, sparse linear systems of equations on massively parallel computers.

LAMMPS MEAM potential for perovskite silver tantalate (AgTaO3) developed by Gao et al. (2013) v000

Daniel S. Karls
A set of parameters for the modified embedded atom method (MEAM) potential was developed to describe the perovskite silver tantalate (AgTaO3). First, MEAM parameters for AgO and TaO were determined based on the structural and elastic properties of the materials in a B1 reference structure predicted by density-functional theory (DFT). Then, using the fitted binary parameters, additional potential parameters were adjusted to enable the empirical potential to reproduce DFT-predicted lattice structure, elastic constants, cohesive energy...

Scripts.zip

J. Cesar Ignacio-Espinoza
Small set of scripts to compare Polymorphic sites from different SAM alignments.

Scripts.zip

J. Cesar Ignacio-Espinoza
Small set of scripts to compare Polymorphic sites from different SAM alignments.

Kippenhahn plotter for MESA

Pablo Marchant
For instructions, read the attached README. Github repository available at https://github.com/orlox/mkipp

Kippenhahn plotter for MESA

Pablo Marchant
For instructions, read the attached README. Github repository available at https://github.com/orlox/mkipp

jscavetta95/MaxentModelEvaluations: MaxentModelEvaluations

Joseph Scavetta
Script for evaluating many combinations of Maxent parameters for a set of layers and occurrence points.

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