openforcefield nistdataselection issues

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.

MIT License

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Added input files for ester/ketone hydrogen type

#75 ocmadin opened 4 years ago
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[Mixture] Input files for ketone LJ type

#74 ocmadin closed 4 years ago
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[Mixture] Script to Summarise a Data Set

#73 SimonBoothroyd closed 4 years ago
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[Mixture] Add Optimisation and Benchmark Results

#72 SimonBoothroyd closed 4 years ago
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[WIP] Add Inputs to Refit Generic Parameters

#71 SimonBoothroyd opened 4 years ago
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Make Binary Mass Density Study Name Consistent

#70 SimonBoothroyd closed 4 years ago
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[Mixture] Benchmark and Optimization Analysis

#69 SimonBoothroyd closed 4 years ago
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[Mixture] Add Expanded Benchmark Inputs

#68 SimonBoothroyd closed 4 years ago
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[Mixture] Extract Gradients

#67 SimonBoothroyd closed 4 years ago
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[Mixture] Missing Schema Exception Workaround

#66 SimonBoothroyd closed 4 years ago
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[Mixture] Fix Hvap Calculations of Long Chain Molecules

#65 SimonBoothroyd closed 4 years ago
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[Mixture] Build Expanded Benchmark Set

#64 SimonBoothroyd closed 4 years ago
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[Mixture] Build Expanded Training Set

#63 SimonBoothroyd closed 4 years ago
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[Mixture] Add New Hvap Training Data

#62 SimonBoothroyd closed 4 years ago
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[Mixture] Refactor File Structure Ready for the Expanded Set.

#61 SimonBoothroyd closed 4 years ago
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[Mixture] Extract Data for Extra Environments

#60 SimonBoothroyd closed 4 years ago
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[Mixture] Include Uncertainties in Bootstrapping

#59 SimonBoothroyd closed 4 years ago
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[Mixture] Expand Data Availability Filters

#58 SimonBoothroyd closed 4 years ago
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[Mixture] Update Hvap Denominator

#57 SimonBoothroyd closed 4 years ago
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[Mixture] Utility to Plot Changes in Fit Parameters

#56 SimonBoothroyd closed 4 years ago
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[Mixture] Refactor Pure Optimisation Code

#55 SimonBoothroyd closed 4 years ago
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[Mixture] Hmix+Rho(x)+Rho(Pure)+Hvap Benchmark Inputs

#54 SimonBoothroyd closed 4 years ago
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[Mixture] Benchmark Analysis Scripts

#53 SimonBoothroyd closed 4 years ago
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[Mixture] Add Benchmark Scripts

#52 SimonBoothroyd closed 4 years ago
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[Mixture] Update Phase 1 Benchmark Set Curation

#51 SimonBoothroyd closed 4 years ago
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[Mixture] Include Hvap Data in Common Directory Structure

#50 SimonBoothroyd closed 4 years ago
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[Mixture] Refactor Data Extraction Scripts

#49 SimonBoothroyd closed 4 years ago
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[Mixture] Extract Binary Properties of Ester / Acid Pairs

#48 SimonBoothroyd closed 4 years ago
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[Mixture] Phase 1 Benchmark Set Curation

#47 SimonBoothroyd closed 4 years ago
2
[Mixture] Extract Binary Properties of Alcohol Pairs

#46 SimonBoothroyd closed 4 years ago
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Lint studies Directory

#45 SimonBoothroyd closed 4 years ago
0
[Mixture] Update Density Denominator

#44 SimonBoothroyd closed 4 years ago
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[Mixture] Move Common Scripts to Data Availability

#43 SimonBoothroyd closed 4 years ago
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[Mixture] Objective Function Plotting Utilities

#42 SimonBoothroyd closed 4 years ago
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[Mixture] Utility to Extract Force Balance Statistics

#41 SimonBoothroyd closed 4 years ago
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[Mixture] Use Corrected Acid Hvap Measurements

#40 SimonBoothroyd closed 4 years ago
1
[Mixture] Correct Denominators for Vexcess, mixture density

#39 SimonBoothroyd closed 4 years ago
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[Mixture] Decrease denominators for vexcess, mixture density

#38 ocmadin closed 4 years ago
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[Mixture] Set Stricter Convergence Critera

#37 ocmadin closed 4 years ago
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[Mixture] Add Mixture + Pure Data Force Balance Inputs

#36 SimonBoothroyd closed 4 years ago
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[Mixutre] Add Script to Build Pure + Mixture Data Training Sets

#35 SimonBoothroyd closed 4 years ago
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[Mixture] Adds Initial Fitting Options for Pure and Mixture Studies

#34 SimonBoothroyd closed 4 years ago
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[Mixture] Filter Common Data Before State Selection

#33 SimonBoothroyd closed 4 years ago
0
Adds a Utility for Generating ForceBalance Inputs

#32 SimonBoothroyd closed 4 years ago
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Add Studies Folder

#31 SimonBoothroyd closed 4 years ago
1
Fix Remove Duplicates with Missing Columns

#30 SimonBoothroyd closed 4 years ago
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Migrate to OpenFF Evaluator

#29 SimonBoothroyd closed 4 years ago
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Add Module to Cluster Similar Molecules

#28 SimonBoothroyd closed 4 years ago
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Adds Checkmol Utility for Functional Group Analysis

#27 SimonBoothroyd closed 4 years ago
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Add Support for Filtering by SMIRKS

#26 SimonBoothroyd closed 4 years ago
0