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) | 6.860 | 20.508 | 7.345 | 90.00 | 92.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.688 | 20.207 | 7.250 | 90.00 | 93.03 | 90.00 | -695.938 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 6.810 | 20.417 | 7.259 | 90.00 | 92.77 | 90.00 | -89139.389 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21 (4) | 6.874 | 20.561 | 7.363 | 90.00 | 92.66 | 90.00 | -691.786 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 6.667 | 20.213 | 7.196 | 90.00 | 94.50 | 90.00 | -695.899 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.814 | 20.456 | 7.255 | 90.00 | 93.86 | 90.00 | -89139.343 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21 (4) | 6.823 | 20.711 | 7.464 | 90.00 | 94.35 | 90.00 | -691.660 eV | 0.68% | 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.