HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 31.904 | 5.065 | 15.321 | 90.00 | 102.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.168 | 4.848 | 15.009 | 90.00 | 101.03 | 90.00 | -1717.996 eV | 1.59% | Download CIF |
| MACE-OFF | C2/c (15) | 31.462 | 4.885 | 15.161 | 90.00 | 102.46 | 90.00 | -179572.080 kJ/mol | 1.02% | Download CIF |
| UMA Best | C2/c (15) | 31.909 | 5.065 | 15.322 | 90.00 | 102.65 | 90.00 | -1708.391 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.158 | 4.849 | 15.010 | 90.00 | 100.90 | 90.00 | -1718.007 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.459 | 4.877 | 15.161 | 90.00 | 101.88 | 90.00 | -179572.074 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.005 | 5.027 | 15.274 | 90.00 | 101.96 | 90.00 | -1708.399 eV | 0.29% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.