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) | 9.570 | 10.258 | 12.102 | 90.00 | 92.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.484 | 10.207 | 11.998 | 90.00 | 92.73 | 90.00 | -762.587 eV | 0.44% | Download CIF |
| MACE-OFF | P21 (4) | 9.260 | 9.907 | 11.993 | 90.00 | 92.55 | 90.00 | -72344.465 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 9.488 | 10.251 | 12.158 | 90.00 | 92.25 | 90.00 | -759.432 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 9.292 | 10.301 | 12.048 | 90.00 | 90.82 | 90.00 | -762.104 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.310 | 10.062 | 11.914 | 90.00 | 90.25 | 90.00 | -72344.374 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21 (4) | 9.415 | 10.230 | 12.037 | 90.00 | 90.38 | 90.00 | -759.369 eV | 0.55% | 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.