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) | 5.464 | 36.261 | 9.623 | 90.00 | 91.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.313 | 35.802 | 9.544 | 90.00 | 91.31 | 90.00 | -1331.109 eV | 0.82% | Download CIF |
| MACE-OFF | P21 (4) | 5.314 | 35.556 | 9.394 | 90.00 | 91.51 | 90.00 | -148121.424 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 5.477 | 36.343 | 9.650 | 90.00 | 91.47 | 90.00 | -1327.087 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 5.243 | 35.928 | 9.733 | 90.00 | 91.43 | 90.00 | -1330.803 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.262 | 35.849 | 9.568 | 90.00 | 91.40 | 90.00 | -148121.194 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 5.463 | 36.282 | 9.781 | 90.00 | 91.29 | 90.00 | -1326.961 eV | 0.30% | 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.