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) | 10.523 | 8.798 | 22.944 | 90.00 | 95.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.431 | 8.654 | 22.535 | 90.00 | 96.38 | 90.00 | -1368.389 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 10.501 | 8.342 | 22.813 | 90.00 | 94.33 | 90.00 | -153784.403 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 10.527 | 8.664 | 22.916 | 90.00 | 95.56 | 90.00 | -1363.339 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.755 | 8.723 | 21.938 | 90.00 | 95.66 | 90.00 | -1368.352 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.490 | 8.575 | 22.587 | 90.00 | 90.35 | 90.00 | -153784.145 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.467 | 8.945 | 22.851 | 90.00 | 92.08 | 90.00 | -1362.619 eV | 0.75% | 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.