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) | 9.561 | 11.203 | 11.353 | 90.00 | 94.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.672 | 11.005 | 11.843 | 90.00 | 96.28 | 90.00 | -802.583 eV | 2.72% | Download CIF |
| MACE-OFF | P21 (4) | 9.241 | 10.748 | 11.297 | 90.00 | 95.17 | 90.00 | -78505.762 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 9.456 | 11.048 | 11.295 | 90.00 | 94.27 | 90.00 | -798.968 eV | 0.53% | Download CIF |
| GAFF+MACE | P21 (4) | 8.656 | 11.027 | 11.663 | 90.00 | 95.58 | 90.00 | -802.691 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.998 | 10.859 | 11.426 | 90.00 | 96.20 | 90.00 | -78505.757 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21 (4) | 9.103 | 11.274 | 11.517 | 90.00 | 95.92 | 90.00 | -798.946 eV | 1.27% | 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.