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/c (14) | 12.338 | 14.983 | 7.370 | 90.00 | 102.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.139 | 13.942 | 7.495 | 90.00 | 90.91 | 90.00 | -867.293 eV | 2.78% | Download CIF |
| MACE-OFF | P21/c (14) | 12.251 | 14.877 | 7.340 | 90.00 | 105.65 | 90.00 | -118995.486 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 12.295 | 14.842 | 7.288 | 90.00 | 102.58 | 90.00 | -863.643 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.093 | 13.957 | 7.510 | 90.00 | 91.00 | 90.00 | -867.277 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.982 | 15.144 | 7.123 | 90.00 | 102.06 | 90.00 | -118995.660 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.199 | 15.095 | 7.148 | 90.00 | 98.36 | 90.00 | -863.417 eV | 1.20% | 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.