Daniel W. Siderius (dwsideriusNIST)

dwsideriusNIST

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Company:National Institute of Standards and Technology

Location:Gaithersburg, Maryland, USA

Home Page:http://www.nist.gov/mml/csd/informatics_research/daniel_siderius.cfm

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Daniel W. Siderius's repositories

LAMMPS_Examples

Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models

adsorption_tools

Example tools for modeling adsorption processes using the API tools from http://adsorption.nist.gov

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atomistic-software

Tracking citations of atomistic simulation engines

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DAC_materials_search

Tools to search public adsorption databases for potential DAC materials

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journal_information

Information and documents supporting the work of the Living Journal of Computational Molecular Sciences (LiveCoMS)

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Sampling-Uncertainty

Best Practices article intended for LiveCoMS

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standard_forcefields

Standardized Force Fields for Classical Molecular Simulations

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adsorption-file-parser

A pure python parser to sorption files from various instrumentation manufacturers.

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adsorptioninformationformat

A universal file format for gas adsorption experiments

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article_templates

Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)

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BPIPMDS

Best Practices for Computing Interfacial Properties from Molecular Dynamics Simulations

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codata

Repository that supplies key physical constants from CODATA recommendations

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CURATED-COFs

Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs

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feasst

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo methods.

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FEASST_analysis

Analysis Package for FEASST Flat Histogram Monte Carlo Simulations

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isotherm-digitizer-panel

Contribution form for NIST adsorption isotherm database implemented using pyviz panel

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livecoms-atomistic-software

Git repository accompanying the LiveCoMS perpetual review on atomistic.software

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livecomsjournal.github.io

Content for policy/instructional pages of the Living Journal of Computational Molecular Science (LiveCoMS)

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MATDB_names

Algorithms for data mining the synonym list of NIST MATDB (https://adsorption.nist.gov/matdb)

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MOF_Handler

Package of utilities to handle manipulation of MOF structures from CIF and XYZ files

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open-source-policy

This repository contains the official Open Source Policy of 18F

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panel

A high-level app and dashboarding solution for Python

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pyemma_tutorials

How to analyze molecular dynamics data with PyEMMA

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ScrapyArticles

Using scrapy in the command line to find articles from their DOIs

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