总能量应该是potential

2025-01-06 20:40:51 +08:00
parent 4d0c41d222
commit 31c3ab0734
2 changed files with 2 additions and 2 deletions
--- a/services/fairchem_service.py
+++ b/services/fairchem_service.py
@@ -78,7 +78,7 @@ def optimize_structure(atoms: Atoms, output_format: str):
        optimization_log = f.getvalue()
        # 同时输出到控制台
        print(optimization_log)
-        total_energy = atoms.get_total_energy()
+        total_energy = atoms.get_potential_energy()
        
        # 处理对称性
        if output_format == "cif":