comformer实验记录

2024年8月5日
数据集：javirs
训练轮数:500
指标：
Form. Energy：
Bandgap(OPT)
Etotal：
Bandgap(MBJ)：0.2687768995987804
Ehull：

{‘jid’: ‘JVASP-90856’, ‘spg_number’: ‘129’, ‘spg_symbol’: ‘P4/nmm’, ‘formula’: ‘TiCuSiAs’, ‘formation_energy_peratom’: -0.42762, ‘func’: ‘OptB88vdW’, ‘optb88vdw_bandgap’: 0.0, ‘atoms’: {‘lattice_mat’: [[3.566933224304235, 0.0, -0.0], [0.0, 3.566933224304235, -0.0], [-0.0, -0.0, 9.397075454186664]], ‘coords’: [[2.6751975000000003, 2.6751975000000003, 7.376101754328542], [0.8917325, 0.8917325, 2.0209782456714573], [0.8917325, 2.6751975000000003, 4.69854], [2.6751975000000003, 0.8917325, 4.69854], [0.8917325, 2.6751975000000003, 0.0], [2.6751975000000003, 0.8917325, 0.0], [2.6751975000000003, 2.6751975000000003, 2.8894795605846353], [0.8917325, 0.8917325, 6.507600439415366]], ‘elements’: [‘Ti’, ‘Ti’, ‘Cu’, ‘Cu’, ‘Si’, ‘Si’, ‘As’, ‘As’], ‘abc’: [3.56693, 3.56693, 9.39708], ‘angles’: [90.0, 90.0, 90.0], ‘cartesian’: True, ‘props’: [‘’, ‘’, ‘’, ‘’, ‘’, ‘’, ‘’, ‘’]}, ‘slme’: ‘na’, ‘magmom_oszicar’: 0.0, ‘spillage’: ‘na’, ‘elastic_tensor’: ‘na’, ‘effective_masses_300K’: {‘p’: ‘na’, ‘n’: ‘na’}, ‘kpoint_length_unit’: 60, ‘maxdiff_mesh’: ‘na’, ‘maxdiff_bz’: ‘na’, ‘encut’: 650, ‘optb88vdw_total_energy’: -3.37474, ‘epsx’: 76.23, ‘epsy’: 76.23, ‘epsz’: 54.0402, ‘mepsx’: ‘na’, ‘mepsy’: ‘na’, ‘mepsz’: ‘na’, ‘modes’: ‘na’, ‘magmom_outcar’: 0.0, ‘max_efg’: ‘na’, ‘avg_elec_mass’: ‘na’, ‘avg_hole_mass’: ‘na’, ‘icsd’: ‘’, ‘dfpt_piezo_max_eij’: ‘na’, ‘dfpt_piezo_max_dij’: ‘na’, ‘dfpt_piezo_max_dielectric’: ‘na’, ‘dfpt_piezo_max_dielectric_electronic’: ‘na’, ‘dfpt_piezo_max_dielectric_ionic’: ‘na’, ‘max_ir_mode’: ‘na’, ‘min_ir_mode’: ‘na’, ‘n-Seebeck’: ‘na’, ‘p-Seebeck’: ‘na’, ‘n-powerfact’: ‘na’, ‘p-powerfact’: ‘na’, ‘ncond’: ‘na’, ‘pcond’: ‘na’, ‘nkappa’: ‘na’, ‘pkappa’: ‘na’, ‘ehull’: 2.103442283333333, ‘dimensionality’: ‘3D-bulk’, ‘efg’: [], ‘xml_data_link’: “JVASP-90856”, ‘typ’: ‘bulk’, ‘exfoliation_energy’: ‘na’, ‘spg’: ‘129’, ‘crys’: ‘tetragonal’, ‘density’: 5.956, ‘poisson’: ‘na’, ‘raw_files’: [], ‘nat’: 8, ‘bulk_modulus_kv’: ‘na’, ‘shear_modulus_gv’: ‘na’, ‘mbj_bandgap’: ‘na’, ‘hse_gap’: ‘na’, ‘reference’: ‘mp-1080455’, ‘search’: ‘-As-Cu-Si-Ti’}