{"data":{"id":"10.6084/m9.figshare.19470599","type":"dois","attributes":{"doi":"10.6084/m9.figshare.19470599","prefix":"10.6084","suffix":"m9.figshare.19470599","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Chen, Chi","givenName":"Chi","familyName":"Chen","nameIdentifiers":[{"schemeUri":"https://orcid.org","nameIdentifier":"https://orcid.org/0000-0001-8008-7043","nameIdentifierScheme":"ORCID"}],"affiliation":[]},{"name":"Ong, Shyue Ping","givenName":"Shyue Ping","familyName":"Ong","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"MPF.2021.2.8"}],"publisher":"figshare","container":{},"publicationYear":2022,"subjects":[{"subject":"91205 Functional Materials","schemeUri":"http://www.abs.gov.au/ausstats/abs@.nsf/0/6BB427AB9696C225CA2574180004463E","subjectScheme":"FOR"},{"subject":"FOS: Materials engineering","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"30304 Physical Chemistry of Materials","schemeUri":"http://www.abs.gov.au/ausstats/abs@.nsf/0/6BB427AB9696C225CA2574180004463E","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2022-09-24","dateType":"Created"},{"date":"2022-09-24","dateType":"Updated"},{"date":"2022","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[],"relatedItems":[],"sizes":["1166286027 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"[Reverting back to v1, please make sure to use an earlier pymatgen version.] \u003cbr\u003e This dataset contains the MPF.2021.2.8 data used to train the m3gnet model reported in `https://arxiv.org/abs/2202.02450` \u003cbr\u003e I have split the dataset into two pickle files. To load the data, you can use example code as below. \u003cbr\u003e ``` import pickle with open('block_0.p', 'rb') as f: data = pickle.load(f) \u003cbr\u003e with open('block_1.p', 'rb') as f: data.update(pickle.load(f)) ``` \u003cbr\u003e where `data` will be a dictionary with `material_id` as the key and an inner dictionary as the value. \u003cbr\u003e The inner dictionary contains the snapshots of this `material_id`, with the following keys. ``` - structure - energy - force - stress - id ``` The `structure` is a list of pymatgen structures. \u003cbr\u003e Each id in the `id` list is of format `material_id-calc_id-ionic_step_id`, where `calc_id` is 0 (second) or 1 (first) in the double relaxation process. \u003cbr\u003e The `stress` here is the raw output from VASP, meaning that it is really the negative stress using the convention in our paper. Hence to train the model, please multiply stress with -0.1 (kBa to GPa and change sign) \u003cbr\u003e The units for energy, force and stress in the data are eV, eV/A, and kBa. Remember to convert the stress to GPa and take the negative sign to work with m3gnet training.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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