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 | C2 (5) | 13.473 | 6.360 | 22.079 | 90.00 | 105.61 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 13.527 | 5.955 | 21.527 | 90.00 | 105.26 | 90.00 | -1200.563 eV | 1.58% | Download CIF |
| MACE-OFF | C2 (5) | 13.108 | 6.211 | 21.755 | 90.00 | 104.28 | 90.00 | -143571.990 kJ/mol | 1.21% | Download CIF |
| UMA Best | C2 (5) | 13.479 | 6.362 | 22.087 | 90.00 | 105.60 | 90.00 | -1196.647 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 13.226 | 5.999 | 22.251 | 90.00 | 105.07 | 90.00 | -1200.390 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 13.032 | 6.028 | 22.090 | 90.00 | 104.22 | 90.00 | -143571.985 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | C2 (5) | 13.450 | 6.205 | 22.530 | 90.00 | 105.29 | 90.00 | -1196.442 eV | 0.81% | 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.