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) | 8.209 | 10.517 | 9.130 | 90.00 | 105.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.123 | 10.396 | 9.165 | 90.00 | 106.37 | 90.00 | -542.566 eV | 0.49% | Download CIF |
| MACE-OFF | P21 (4) | 8.107 | 10.229 | 8.890 | 90.00 | 104.80 | 90.00 | -55114.906 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 8.215 | 10.527 | 9.135 | 90.00 | 105.66 | 90.00 | -540.493 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.212 | 10.215 | 9.326 | 90.00 | 107.67 | 90.00 | -542.580 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.278 | 10.225 | 8.709 | 90.00 | 106.01 | 90.00 | -55114.891 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 8.463 | 10.477 | 9.051 | 90.00 | 107.58 | 90.00 | -540.440 eV | 0.90% | 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.