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) | 10.493 | 13.092 | 12.259 | 90.00 | 111.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.085 | 13.117 | 12.207 | 90.00 | 109.49 | 90.00 | -1061.530 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 10.358 | 12.573 | 11.975 | 90.00 | 111.23 | 90.00 | -114715.720 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 10.497 | 13.095 | 12.262 | 90.00 | 111.40 | 90.00 | -1055.787 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.951 | 13.244 | 12.176 | 90.00 | 108.73 | 90.00 | -1061.555 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.232 | 13.048 | 11.944 | 90.00 | 109.59 | 90.00 | -114715.620 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.262 | 13.454 | 11.987 | 90.00 | 108.61 | 90.00 | -1055.534 eV | 1.46% | 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.