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) | 11.398 | 11.272 | 16.887 | 90.00 | 98.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.031 | 11.255 | 16.473 | 90.00 | 99.41 | 90.00 | -1409.506 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 11.146 | 10.996 | 16.436 | 90.00 | 98.99 | 90.00 | -149912.391 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 11.404 | 11.274 | 16.891 | 90.00 | 98.35 | 90.00 | -1402.316 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.545 | 11.734 | 15.523 | 90.00 | 99.98 | 90.00 | -1408.536 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.618 | 11.528 | 15.359 | 90.00 | 99.27 | 90.00 | -149912.253 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.749 | 11.458 | 15.988 | 90.00 | 99.18 | 90.00 | -1401.984 eV | 1.75% | 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.