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) | 6.191 | 8.361 | 11.641 | 91.91 | 101.64 | 96.36 | - | - | Download CIF |
| MACE | P-1 (2) | 6.378 | 8.589 | 10.953 | 83.41 | 73.37 | 75.32 | -381.238 eV | 7.30% | Download CIF |
| MACE-OFF | P-1 (2) | 5.368 | 8.489 | 11.253 | 88.21 | 80.08 | 83.16 | -48129.947 kJ/mol | 6.59% | Download CIF |
| UMA Best | P-1 (2) | 6.183 | 8.348 | 11.652 | 91.91 | 102.02 | 96.66 | -380.789 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.828 | 8.583 | 11.953 | 94.60 | 102.36 | 99.57 | -380.372 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.856 | 8.281 | 11.814 | 98.48 | 103.30 | 93.99 | -48518.362 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.102 | 8.383 | 11.697 | 93.20 | 102.18 | 96.57 | -380.781 eV | 0.55% | 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.