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 (4) | 8.242 | 15.048 | 11.779 | 90.00 | 92.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.088 | 14.830 | 11.628 | 90.00 | 91.70 | 90.00 | -999.726 eV | 2.23% | Download CIF |
| MACE-OFF | P21 (4) | 8.037 | 15.004 | 11.714 | 90.00 | 91.91 | 90.00 | -167185.398 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21 (4) | 8.280 | 15.126 | 11.832 | 90.00 | 92.23 | 90.00 | -997.475 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 9.297 | 14.250 | 11.431 | 90.00 | 94.52 | 90.00 | -999.743 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.561 | 14.176 | 11.407 | 90.00 | 95.87 | 90.00 | -167185.284 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21 (4) | 8.899 | 14.593 | 11.660 | 90.00 | 95.11 | 90.00 | -997.224 eV | 2.26% | 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.