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) | 9.534 | 16.333 | 11.178 | 90.00 | 121.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.330 | 16.329 | 11.348 | 90.00 | 123.68 | 90.00 | -1007.697 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 9.255 | 16.250 | 11.202 | 90.00 | 124.25 | 90.00 | -97734.608 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 9.539 | 16.342 | 11.185 | 90.00 | 121.90 | 90.00 | -1002.518 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.374 | 16.191 | 11.377 | 90.00 | 124.02 | 90.00 | -1007.570 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.342 | 16.010 | 11.316 | 90.00 | 124.16 | 90.00 | -97734.599 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.489 | 16.292 | 11.435 | 90.00 | 123.47 | 90.00 | -1002.440 eV | 0.65% | 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.