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 | P2/c (13) | 16.176 | 8.500 | 16.176 | 90.00 | 116.56 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 16.032 | 8.522 | 16.193 | 90.00 | 90.22 | 90.00 | -1367.262 eV | 2.65% | Download CIF |
| MACE-OFF | P2/c (13) | 16.675 | 8.389 | 16.635 | 90.00 | 116.29 | 90.00 | -133077.469 kJ/mol | 1.23% | Download CIF |
| UMA Best | P2/c (13) | 16.664 | 8.494 | 16.753 | 90.00 | 116.31 | 90.00 | -1358.056 eV | 1.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.223 | 8.870 | 15.228 | 90.00 | 126.71 | 90.00 | -684.474 eV | 4.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.640 | 8.253 | 16.010 | 90.00 | 121.25 | 90.00 | -66539.639 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.850 | 8.468 | 16.126 | 90.00 | 121.43 | 90.00 | -679.826 eV | 1.26% | 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.