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) | 12.927 | 5.450 | 14.412 | 90.00 | 120.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.684 | 5.458 | 14.486 | 90.00 | 121.56 | 90.00 | -573.794 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 12.149 | 5.309 | 14.048 | 90.00 | 117.36 | 90.00 | -85228.709 kJ/mol | 2.12% | Download CIF |
| UMA Best | P21/c (14) | 12.940 | 5.463 | 14.466 | 90.00 | 120.13 | 90.00 | -572.476 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.593 | 5.461 | 14.561 | 90.00 | 121.54 | 90.00 | -573.798 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.202 | 5.254 | 14.017 | 90.00 | 116.50 | 90.00 | -85228.715 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.850 | 5.356 | 14.614 | 90.00 | 117.93 | 90.00 | -572.397 eV | 0.83% | 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.