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) | 12.180 | 7.501 | 17.032 | 90.00 | 124.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.697 | 7.372 | 16.906 | 90.00 | 124.29 | 90.00 | -830.335 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 11.872 | 7.409 | 16.472 | 90.00 | 123.91 | 90.00 | -98996.185 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 12.147 | 7.471 | 16.909 | 90.00 | 123.87 | 90.00 | -828.150 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.663 | 7.330 | 16.953 | 90.00 | 124.23 | 90.00 | -830.316 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.832 | 7.394 | 16.571 | 90.00 | 124.44 | 90.00 | -98996.183 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.052 | 7.432 | 17.279 | 90.00 | 126.05 | 90.00 | -828.041 eV | 0.72% | 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.