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 | Cc (9) | 15.778 | 16.681 | 8.324 | 90.00 | 95.55 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 16.130 | 16.423 | 7.987 | 90.00 | 93.04 | 90.00 | -1453.090 eV | 1.54% | Download CIF |
| MACE-OFF | Cc (9) | 15.490 | 16.258 | 8.278 | 90.00 | 96.26 | 90.00 | -168191.937 kJ/mol | 0.88% | Download CIF |
| UMA Best | Cc (9) | 15.781 | 16.683 | 8.326 | 90.00 | 95.55 | 90.00 | -1445.854 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 16.220 | 16.361 | 7.973 | 90.00 | 93.76 | 90.00 | -1453.093 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 15.479 | 16.292 | 8.214 | 90.00 | 95.47 | 90.00 | -168191.935 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Cc (9) | 15.757 | 16.613 | 8.310 | 90.00 | 95.23 | 90.00 | -1445.775 eV | 0.15% | 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.