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) | 10.417 | 10.396 | 12.432 | 90.00 | 123.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.015 | 10.171 | 12.247 | 90.00 | 123.49 | 90.00 | -700.735 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 10.366 | 10.371 | 12.316 | 90.00 | 125.79 | 90.00 | -122972.395 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 10.422 | 10.400 | 12.440 | 90.00 | 123.98 | 90.00 | -697.876 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.980 | 9.942 | 12.404 | 90.00 | 122.92 | 90.00 | -700.737 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.382 | 10.302 | 12.352 | 90.00 | 125.67 | 90.00 | -122972.390 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.591 | 10.289 | 12.418 | 90.00 | 123.61 | 90.00 | -697.863 eV | 0.50% | 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.