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 | C2/c (15) | 26.184 | 6.159 | 15.688 | 90.00 | 117.17 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.764 | 6.076 | 15.571 | 90.00 | 116.22 | 90.00 | -1530.203 eV | 1.34% | Download CIF |
| MACE-OFF | C2/c (15) | 25.807 | 5.620 | 13.600 | 90.00 | 111.83 | 90.00 | -176954.456 kJ/mol | 4.41% | Download CIF |
| UMA Best | C2/c (15) | 25.911 | 6.109 | 15.536 | 90.00 | 116.66 | 90.00 | -1522.229 eV | 0.52% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.292 | 6.206 | 15.877 | 90.00 | 111.09 | 90.00 | -1530.717 eV | 3.37% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.313 | 6.039 | 14.895 | 90.00 | 115.28 | 90.00 | -178781.301 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.841 | 6.158 | 15.389 | 90.00 | 116.42 | 90.00 | -1522.084 eV | 0.61% | 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.