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) | 9.989 | 13.476 | 6.696 | 90.00 | 104.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.782 | 13.459 | 6.564 | 90.00 | 104.40 | 90.00 | -599.704 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.619 | 13.706 | 6.558 | 90.00 | 104.53 | 90.00 | -77990.400 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 10.031 | 13.520 | 6.749 | 90.00 | 104.20 | 90.00 | -597.519 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.824 | 13.822 | 6.405 | 90.00 | 105.78 | 90.00 | -599.570 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.920 | 14.142 | 6.477 | 90.00 | 106.85 | 90.00 | -77990.021 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.166 | 14.066 | 6.666 | 90.00 | 104.55 | 90.00 | -597.484 eV | 1.11% | 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.