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) | 8.391 | 10.488 | 11.224 | 97.47 | 94.48 | 98.53 | - | - | Download CIF |
| MACE | P-1 (2) | 8.293 | 10.616 | 10.920 | 98.50 | 92.56 | 99.06 | -639.413 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 8.266 | 10.205 | 10.840 | 96.93 | 96.30 | 98.03 | -70744.855 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 8.400 | 10.469 | 11.208 | 97.48 | 94.55 | 98.41 | -637.367 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.939 | 10.573 | 11.054 | 98.64 | 91.74 | 96.30 | -639.262 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.084 | 10.057 | 10.940 | 99.08 | 94.18 | 96.46 | -70744.862 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.311 | 10.229 | 11.457 | 98.70 | 90.49 | 97.64 | -637.118 eV | 1.48% | 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.