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) | 11.333 | 16.949 | 14.566 | 90.00 | 119.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.187 | 16.675 | 14.247 | 90.00 | 118.63 | 90.00 | -1627.269 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 11.188 | 16.636 | 14.253 | 90.00 | 120.59 | 90.00 | -176684.165 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 11.335 | 16.951 | 14.568 | 90.00 | 119.49 | 90.00 | -1619.781 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.197 | 16.459 | 14.346 | 90.00 | 117.68 | 90.00 | -1627.228 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.001 | 16.934 | 14.356 | 90.00 | 121.22 | 90.00 | -176684.129 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.113 | 17.188 | 14.626 | 90.00 | 119.93 | 90.00 | -1619.683 eV | 0.67% | 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.