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) | 13.820 | 4.351 | 25.159 | 90.00 | 123.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.446 | 4.598 | 24.395 | 90.00 | 120.96 | 90.00 | -870.344 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 14.227 | 4.190 | 25.066 | 90.00 | 124.11 | 90.00 | -119417.615 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 13.830 | 4.357 | 25.237 | 90.00 | 123.16 | 90.00 | -867.328 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.116 | 4.158 | 24.947 | 90.00 | 126.87 | 90.00 | -870.464 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.476 | 4.180 | 24.459 | 90.00 | 123.87 | 90.00 | -119417.640 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.798 | 4.116 | 25.211 | 90.00 | 124.41 | 90.00 | -867.278 eV | 2.25% | 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.