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) | 10.069 | 4.478 | 23.887 | 90.00 | 92.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.095 | 4.551 | 23.825 | 90.00 | 90.04 | 90.00 | -756.241 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 10.002 | 4.395 | 23.405 | 90.00 | 92.26 | 90.00 | -88827.363 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 10.076 | 4.479 | 23.854 | 90.00 | 92.39 | 90.00 | -754.385 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.609 | 4.449 | 23.786 | 90.00 | 93.17 | 90.00 | -756.123 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.700 | 4.253 | 23.499 | 90.00 | 93.70 | 90.00 | -88827.178 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.624 | 4.503 | 23.674 | 90.00 | 92.12 | 90.00 | -754.186 eV | 1.18% | 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.