sikaeser / beta-diketones Goto Github PK
View Code? Open in Web Editor NEWData set for a neural network based examination of malonaldehyde, acetoacetaldehyde and acetylacetone
Data set for a neural network based examination of malonaldehyde, acetoacetaldehyde and acetylacetone
This data set was used to examine the reactive dynamics and spectroscopic properties of three beta-diketones: malonaldehyde (MA, propandial), acetoacetaldehyde (AAA, 3- oxobutanal) and acetylacetone (AcAc, pentan-2,4-dion), in a neural network based manner. The data set contains different geometries for the three molecules as well as for substructures (Amons [1]). In total the data set contains 71208 geometries with reference energies, forces and dipole moments calculated at the MP2/aug-cc-pVTZ level of theory calculated using the MOLPRO [2]. For more details, see https://arxiv.org/abs/1911.09475 --------------------------------------------------------------------------------------- DATA SET FORMAT: The data is saved in a compressed numpy binary file (.npz) and contains a python dictionary with seven numpy arrays: R: Cartesian Coordinates of atoms (in Angstrom [A]), (num_data, max_atoms, 3) Q: Total charge (in elementary charges [e]), (num_data,) D: Dipole moment vector with respect to the origin (in elementary charges times Angstrom [eA]), (num_data, 3) E: Potential energy with respect to free atoms (in electronvolt [eV]), (num_data,) F: Forces acting on atoms (in electronvolt per Angstrom [eV/A]), (num_data, max_atoms, 3) Z: Atomic number of atoms, (num_data, max_atoms) N: Number of atoms in structure (if N < max_atoms, the remaining entries are zero-padded) It is important to note that the potential energies of the structures are given with respect to free atoms. Thus, the constants listed below are subtracted from the Molpro output for each occurence of the corresponding atoms: H: -0.499821176024 ha C: -37.759560677467 ha O: -74.959294147330 ha --------------------------------------------------------------------------------------- ACCESS DATA SET: The data set can be accessed using python: >>> data = np.load("beta-diketones_71208.npz") The different keywords of the python dictionary can be listed using >>> data.files >>>['Q', 'D', 'F', 'Z', 'R', 'E', 'N'] and the individual entries can be loaded using the appropriate keyword, e.g. for the energy >>> energies = data["E"] --------------------------------------------------------------------------------------- [1] Huang, B.; von Lilienfeld, O.A., arXiv:1707.04146 [2] Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; et al. https://www.molpro.net, 2018.2.0
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.