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) | 7.208 | 8.304 | 9.570 | 98.70 | 99.51 | 96.18 | - | - | Download CIF |
| MACE | P-1 (2) | 7.352 | 8.092 | 9.200 | 96.99 | 100.67 | 94.42 | -373.991 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.101 | 8.011 | 8.268 | 106.49 | 90.20 | 94.46 | -42007.582 kJ/mol | 4.85% | Download CIF |
| UMA Best | P-1 (2) | 7.196 | 8.281 | 9.539 | 98.63 | 99.40 | 96.21 | -372.200 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.425 | 8.086 | 9.117 | 96.96 | 100.54 | 93.66 | -373.993 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.038 | 8.117 | 9.439 | 99.08 | 99.12 | 96.54 | -42401.299 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.160 | 8.245 | 9.449 | 98.13 | 98.73 | 96.69 | -372.201 eV | 0.61% | 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.