• Organization: National Institute of Standards and Technology
• Updated: 2004-12-01 00:00:00

This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for...

• html

• Organization: National Institute of Standards and Technology
• Updated: 2009-03-01 00:00:00

Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several...

• html

• Organization: National Institute of Standards and Technology
• Updated: 2017-10-20 00:00:00

All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data...

• html
• none
• none
• none
• none
• none
• +3 more

• Organization: National Institute of Standards and Technology
• Updated: 2024-02-07 00:00:00

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning...

• html
• html

• Organization: National Institute of Standards and Technology
• Updated: 2025-01-14 00:00:00

CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields) is a universal, open-source benchmarking platform for machine learning force fields (MLFFs)....

• html

• Organization: U.S. Department of Health & Human Services
• Updated: 2025-09-06

Background Nicotine is a psychoactive drug presenting a diverse array of biological activities, some positive, such as enhancement of cognitive performances, others negative, such as...

• html

• Organization: National Institute of Standards and Technology
• Updated: 2021-04-23 00:00:00

As monoclonal antibodies have become a vital resource in medicine, knowledge of their complex molecular structures has increased in importance. Thousands of Fab and Fc fragments are described in...

• html
• none
• none
• none
• none
• none
• +1 more

• Organization: Department of the Interior
• Updated: 2020-08-19T00:00:00Z

To test if reflectance increases to sedimentary organic matter (vitrinite) caused by broad ion beam (BIB) milling were related to molecular aromatization and condensation, we used Raman and...

• xml
• xml

• Organization: Department of the Interior
• Updated: 2021-04-12T00:00:00Z

This Data Release provides tabular and geospatial data digitized by the U.S. Geological Survey (USGS) from a U.S. Bureau of Mines (USBoM) report titled Mineral Investigation of Sangre de Cristo...

• xml
• xml