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 | P21 (4) | 8.124 | 12.950 | 10.645 | 90.00 | 96.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.076 | 12.550 | 10.496 | 90.00 | 97.66 | 90.00 | -721.185 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 7.905 | 12.630 | 10.515 | 90.00 | 95.94 | 90.00 | -79123.231 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21 (4) | 8.098 | 12.899 | 10.622 | 90.00 | 96.31 | 90.00 | -716.818 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 8.111 | 12.288 | 10.589 | 90.00 | 98.28 | 90.00 | -721.106 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.913 | 12.489 | 10.581 | 90.00 | 96.19 | 90.00 | -79123.215 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 8.130 | 12.753 | 10.666 | 90.00 | 95.59 | 90.00 | -716.755 eV | 0.38% | 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.