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 | P-1 (2) | 5.750 | 9.719 | 12.198 | 111.20 | 96.76 | 98.50 | - | - | Download CIF |
| MACE | P-1 (2) | 5.753 | 9.826 | 11.903 | 110.47 | 96.21 | 96.62 | -432.312 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 5.705 | 9.657 | 12.086 | 111.43 | 96.92 | 98.81 | -53597.760 kJ/mol | 0.46% | Download CIF |
| UMA Best | P-1 (2) | 5.753 | 9.721 | 12.209 | 111.18 | 96.80 | 98.51 | -430.807 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.602 | 10.164 | 11.893 | 109.14 | 95.75 | 97.10 | -432.316 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.416 | 9.699 | 12.207 | 107.00 | 94.07 | 102.14 | -53597.743 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.397 | 10.189 | 12.521 | 104.90 | 93.52 | 101.56 | -430.751 eV | 3.44% | 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.