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) | 5.385 | 8.448 | 24.238 | 90.00 | 92.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.289 | 8.302 | 23.580 | 90.00 | 93.54 | 90.00 | -687.196 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 5.247 | 8.302 | 23.963 | 90.00 | 92.27 | 90.00 | -89151.545 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 5.388 | 8.452 | 24.268 | 90.00 | 92.63 | 90.00 | -685.769 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.456 | 7.857 | 24.889 | 90.00 | 92.99 | 90.00 | -686.984 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.404 | 7.711 | 25.179 | 90.00 | 93.40 | 90.00 | -89151.366 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.561 | 7.978 | 25.425 | 90.00 | 93.04 | 90.00 | -685.655 eV | 2.33% | 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.