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) | 13.033 | 11.501 | 19.735 | 90.00 | 123.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.798 | 11.378 | 19.151 | 90.00 | 123.83 | 90.00 | -1567.718 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 12.775 | 11.143 | 19.322 | 90.00 | 123.78 | 90.00 | -158603.211 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 13.039 | 11.455 | 19.597 | 90.00 | 124.09 | 90.00 | -1561.794 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.646 | 11.192 | 19.176 | 90.00 | 124.95 | 90.00 | -1567.957 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.521 | 11.041 | 19.408 | 90.00 | 124.43 | 90.00 | -158603.351 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.956 | 11.402 | 19.574 | 90.00 | 124.50 | 90.00 | -1561.734 eV | 0.42% | 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.