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) | 8.794 | 9.562 | 13.238 | 73.66 | 83.33 | 66.67 | - | - | Download CIF |
| MACE | P-1 (2) | 8.198 | 9.924 | 14.063 | 71.99 | 81.16 | 69.49 | -701.008 eV | 3.42% | Download CIF |
| MACE-OFF | P-1 (2) | 8.693 | 9.476 | 13.085 | 73.92 | 83.19 | 66.28 | -75817.801 kJ/mol | 0.61% | Download CIF |
| UMA Best | P-1 (2) | 8.810 | 9.578 | 13.268 | 73.66 | 83.32 | 66.69 | -699.583 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.325 | 10.436 | 13.339 | 70.60 | 79.32 | 68.05 | -700.982 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.643 | 9.574 | 13.086 | 72.92 | 82.00 | 65.16 | -75817.802 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.978 | 10.363 | 12.760 | 66.22 | 79.10 | 68.38 | -699.361 eV | 3.58% | 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.