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) | 6.234 | 14.045 | 21.154 | 90.00 | 90.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.245 | 14.063 | 21.190 | 90.00 | 90.71 | 90.00 | -1282.700 eV | 0.08% | Download CIF |
| MACE-OFF | P21 (4) | 6.143 | 13.640 | 20.836 | 90.00 | 90.92 | 90.00 | -128397.947 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 6.237 | 14.049 | 21.165 | 90.00 | 90.69 | 90.00 | -1277.496 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.555 | 13.685 | 21.090 | 90.00 | 91.14 | 90.00 | -1282.546 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.197 | 13.717 | 21.011 | 90.00 | 90.96 | 90.00 | -128397.484 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21 (4) | 6.240 | 14.262 | 21.190 | 90.00 | 90.84 | 90.00 | -1276.836 eV | 0.32% | 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.