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 | P1 (1) | 11.474 | 13.944 | 16.569 | 92.44 | 96.49 | 97.81 | - | - | Download CIF |
| MACE | P1 (1) | 11.201 | 13.992 | 15.716 | 90.29 | 96.79 | 98.08 | -1704.840 eV | 1.56% | Download CIF |
| MACE-OFF | P1 (1) | 11.251 | 13.669 | 16.066 | 93.88 | 96.60 | 98.94 | -191084.737 kJ/mol | 1.41% | Download CIF |
| UMA Best | P1 (1) | 11.467 | 13.940 | 16.557 | 92.48 | 96.48 | 97.81 | -1696.276 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 11.149 | 14.359 | 15.482 | 88.96 | 82.03 | 80.94 | -1704.839 eV | 5.28% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 11.277 | 14.157 | 15.727 | 92.53 | 98.86 | 100.19 | -191084.419 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P1 (1) | 11.364 | 14.326 | 16.051 | 92.01 | 98.79 | 99.69 | -1695.982 eV | 1.56% | 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.