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 | C2/c (15) | 28.286 | 7.457 | 16.755 | 90.00 | 110.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.891 | 7.394 | 16.488 | 90.00 | 109.80 | 90.00 | -2284.086 eV | 0.74% | Download CIF |
| MACE-OFF | C2/c (15) | 27.902 | 7.379 | 16.423 | 90.00 | 110.83 | 90.00 | -261275.248 kJ/mol | 0.74% | Download CIF |
| UMA Best | C2/c (15) | 28.308 | 7.461 | 16.763 | 90.00 | 110.92 | 90.00 | -2276.713 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.821 | 7.382 | 16.376 | 90.00 | 109.06 | 90.00 | -2284.223 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.947 | 7.374 | 16.408 | 90.00 | 110.80 | 90.00 | -261275.248 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.293 | 7.445 | 16.828 | 90.00 | 110.46 | 90.00 | -2276.602 eV | 0.15% | 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.