{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/deepdft-neural-message-passing-network-for","title":"DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction","arxiv_id":"2011.03346","date":"2020-11-04","proceeding":null,"authors":["Peter Bjørn Jørgensen","Arghya Bhowmik"],"abstract":"We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is formulated as neural message passing on a graph, consisting of interacting atom vertices and special query point vertices for which the charge density is predicted. The accuracy and scalability of the model are demonstrated for molecules, solids and liquids. The trained model achieves lower average prediction errors than the observed variations in charge density obtained from density functional theory simulations using different exchange correlation functionals.","url_abs":"https://arxiv.org/abs/2011.03346v1","url_pdf":"https://arxiv.org/pdf/2011.03346v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"deepdft-neural-message-passing-network-for","repo_url":"https://github.com/peterbjorgensen/DeepDFT","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2011.03346","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}