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It should be noted that both LDA and GGA functionals tend to underestimate reaction barriers due to the intrinsic approx","claim_type":"background","confidence":0.85,"evidence_strength":"citation_context"},{"claim_text":"The minimum energy path for the migration of the polaron from one Fe ion to an adjacent one within the basal plane was calculated using the NEB method. The results are shown in Figure 3. The rise in the energy along the minimum energy path gives an activation energy of 0.12 eV. This is in excellent agreement with the experimental estimate of 0.118 eV [23]. Figure 3. Minimum energy path found using NEB calculations for polaron migration between two adjacent Fe ions, Fe0 and Fe1, within the same b","claim_type":"background","confidence":0.8,"evidence_strength":"citation_context"},{"claim_text":"3] 3916.8 [217.8]3.2 [0.8] 56.0 [11.0] NTK 261.3 [22.3] 3945.3 [393.3]2.8 [1.2] 54.3 [11.3] NTK-F 329.7 [41.3] 4395.5 [467.5] 3.5 [0.5] 59.5 [13.5] NTK-EF 343.2 [71.2] 4287.7 [352.3] 3.3 [1.3] 59.7 [13.7] Intra (Frame) Random 528.3 [164.8] 7117.8 [1018.3] 6.5 [2.5] 112.0 [19.0] Committee-E 671.0 [210.0] 7690.5 [722.5] 5.0 [2.0] 90.5 [12.5] Tanimoto 492.0 [139.0] 6255.0 [623.0] 7.0 [3.0] 112.5 [26.5] SOAP 362.8 [14.8] 5541.3 [388.8] 3.5 [1.5] 67.5 [6.5] Activation274.5 [30.5] 4086.5 [318.5]3.5 [0","claim_type":"background","confidence":0.5,"evidence_strength":"citation_context"}],"why_cited":"Pith tracks Uberuaga, and Hannes Jónsson because it crossed a citation-hub threshold. Current citing contexts most often use it as background evidence (4 contexts).","role_counts":[{"n":4,"context_role":"background"},{"n":1,"context_role":"method"}]},"graph":{"co_cited":[{"title":"Transition1x - a dataset for building generalizable reactive machine learning potentials.Scientific Data, 9(1):779, December 2022","work_id":"bf8b14ef-ce79-4f57-8c60-97d44965f489","shared_citers":7},{"title":"Improved initial guess for minimum energy path calculations.The Journal of Chemical Physics, 140(21):214106, 06 2014","work_id":"582fe5cb-f429-4ce7-93e3-9d21a57936d5","shared_citers":5},{"title":"Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points.The Journal of Chemical Physics, 113(22):9978–9985, 12 2000","work_id":"1240c910-5ec7-4ece-bae9-79cb96e30c3d","shared_citers":5},{"title":"Jacobsen , year =","work_id":"485a9313-4629-4ae0-8cb0-cc88a6336ada","shared_citers":5},{"title":"Kresse \\ and\\ author J","work_id":"c658ea72-5496-4b73-8f35-66cd15152258","shared_citers":5},{"title":"Uma: A family of universal models for atoms","work_id":"bfb2db48-c290-47d3-9daf-0e3b46fc7675","shared_citers":5},{"title":"A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives.The Journal of Chemical Physics, 111(15):7010–7022","work_id":"08c91e03-52e0-4af0-b913-0876505eab82","shared_citers":4},{"title":"A foundation model for atomistic materials chemistry","work_id":"29bfbd6f-762e-4448-8f07-4f24bf553e51","shared_citers":4},{"title":"Bartók, Risi Kondor, and Gábor Csányi","work_id":"e9773ddd-1a8c-4ce0-81d4-f4cff1f037ff","shared_citers":4},{"title":"Lawrence and Ulissi, Zachary , year=","work_id":"5c8b65b1-eed7-481d-a116-2a64cf19c91d","shared_citers":4},{"title":"Nature Communications , year =","work_id":"ff21b1e9-1b5e-4961-aea4-b636518fe377","shared_citers":4},{"title":"and Angel, Mirana Claire and Pfeiffer, Michael A","work_id":"27848fff-7a76-44cd-acb3-39c5da2628a3","shared_citers":3},{"title":"Dotson, Raimondas Galvelis, John E","work_id":"4d3aeed8-fb0c-469b-b07c-083553ec3b23","shared_citers":3},{"title":"Generalized neural-network representation of high-dimensional potential-energy surfaces","work_id":"1ef6c602-4928-4db2-a422-c82715f761db","shared_citers":3},{"title":"https://arxiv.org/abs/ 2206.07697","work_id":"c256ce9a-079f-49e3-ac8e-5c51a3d9dcf6","shared_citers":3},{"title":"Kresse \\ and\\ author D","work_id":"080f1633-59ae-4cf3-95ad-8af1488c3fe4","shared_citers":3},{"title":"Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith, Michael G","work_id":"3e1d2e39-3cdf-4208-9eb9-068c4117ab6a","shared_citers":3},{"title":"Machine learning interatomic potentials: library for efficient training, model development and simulation of molecular systems","work_id":"e457ea40-d9c0-4491-bbe2-5d208252ec00","shared_citers":3},{"title":"Mailoa, Mordechai Kornbluth, Nicola Molinari, Tess E","work_id":"f52ce8d5-e753-4360-a60f-60c8faae7c16","shared_citers":3},{"title":"Ogunfowora, Sanjay S","work_id":"55f3129a-4c9b-4191-8859-53c467c28dd2","shared_citers":3},{"title":"On-the-fly machine learning force field generation: Application to melting points","work_id":"816d428c-8002-4454-9b49-40625da1bb1c","shared_citers":3},{"title":"Torrisi, Simon Batzner, Yu Xie, Lixin Sun, Alexie M","work_id":"73544df5-d199-4728-83a9-811e0120806e","shared_citers":3},{"title":"2005 , publisher =","work_id":"74a6cdb1-29ec-4766-bde3-ebb8263817de","shared_citers":2},{"title":"2023 , eprint=","work_id":"4f6db3ee-be7b-4688-82db-5eb4338c6d9a","shared_citers":2}],"time_series":[{"n":12,"year":2026}],"dependency_candidates":[{"n":1,"role":"method","polarity":"use_method","paper_title":"Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis","primary_cat":"physics.chem-ph","context_text":"increase the combinations of binding sites, defect states, surface disorder, adsorbate orientations/coverages, and interactions with the gas/liquid phase. PredictingE a via transition state searches is particularly challenging, as it requires accurate knowledge of the PES near both local minima and saddle points. The nudged elastic band (NEB) method[4] has been widely used to identify transition states, but has an cost that scales with number of intermediate images and can converge slowly for poor initial structure guesses. The dimer[5] and growing string[6] methods can also help locate unknown transition state structures[5] and improve robustness for highly nonlinear reaction coordinates[6]. Although each of these methods can be efficient for","citing_arxiv_id":"2605.09394"}]},"authors":[{"id":"5def1edb-41a6-4a88-9f2b-0c0518931028","orcid":null,"display_name":"Blas P. 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