oqmd

model/fairchem_router.py

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+from fairchem.core import OCPCalculator
+from ase.optimize import FIRE # Import your optimizer of choice
+from ase.filters import FrechetCellFilter  # to include cell relaxations
+from ase.io import read
+from pymatgen.core import Structure
+from pymatgen.ext.matproj import MPRester
+from pymatgen.analysis.phase_diagram import PhaseDiagram, PDEntry
+from pymatgen.entries.computed_entries import ComputedStructureEntry
+from pymatgen.entries.mixing_scheme import MaterialsProjectDFTMixingScheme
+
+# 创建相图并计算形成能与 above hull energy 的函数
+def calculate_phase_diagram_properties(structure, total_energy, api_key):
+    """
+    计算化合物的形成能和 above hull energy
+    参数:
+    - formula (str): 化学式 (如 "CsPbBr3")
+    - total_energy (float): 化合物的总能量 (eV)
+    - mpr (MPRester): MPRester 实例
+    
+    返回:
+    - formation_energy (float): 每个原子的形成能 (eV/atom)
+    - e_above_hull (float): 每个原子的 above hull energy (eV/atom)
+    """
+    chemsys = structure.chemical_system.split("-")
+    formula = structure.reduced_formula
+    with MPRester(api_key) as mpr:
+        # 获取化学系统中所有的相
+        # entries = mpr.get_entries_in_chemsys(elements=chemsys, additional_criteria={"thermo_types": ["GGA_GGA+U"]})
+        entries = mpr.get_entries_in_chemsys(elements=chemsys, additional_criteria={"thermo_types": ["GGA_GGA+U", "R2SCAN"]})
+
+    # 创建新计算结构的 PDEntry
+    pd_entry = PDEntry(composition=formula, energy=total_energy)
+    # entries.append(pd_entry)
+
+    scheme = MaterialsProjectDFTMixingScheme()
+    entries = scheme.process_entries(entries)
+    
+    # 创建相图
+    pd = PhaseDiagram(entries + [pd_entry])
+    
+    # 计算形成能和 above hull energy
+    formation_energy = pd.get_form_energy_per_atom(pd_entry)
+    e_above_hull = pd.get_e_above_hull(pd_entry)
+    
+    return formation_energy, e_above_hull
+
+
+atoms = read("/home/ubuntu/sas0/LYT/paper_dataset/mp_cif/CsPbBr3.cif") # Read in an atoms object or create your own structure
+calc = OCPCalculator(checkpoint_path="/home/ubuntu/sas0/LYT/paper_dataset/mp_cif/meta_fairchem/eqV2_86M_omat_mp_salex.pt") # Path to downloaded checkpoint
+atoms.calc = calc
+dyn = FIRE(FrechetCellFilter(atoms))
+dyn.run(fmax=0.01)
+
+total_energy = atoms.get_potential_energy()
+print("Predicted Total Energy: ", total_energy)
+
+# 保存优化后的结构
+atoms.write("optimized_structure.cif")  # 保存为 CIF 文件
+print("Geometry optimization completed. Optimized structure saved as 'optimized_structure.cif'.")
+
+# 从 ASE 转换为 Pymatgen 结构
+optimized_structure = Structure.from_file("optimized_structure.cif")
+
+api_key = "gfBp2in8qxm9Xm2SwLKFwNxDyZvNTAEt"
+mpr = MPRester(api_key)
+print(f"Chemical Formula: {optimized_structure .composition.reduced_formula}")
+formation_energy, e_above_hull = calculate_phase_diagram_properties(
+    structure=optimized_structure,
+    total_energy=total_energy,
+    api_key=api_key
+)
+
+print(formation_energy, e_above_hull)
+print()