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) | 33.150 | 8.272 | 26.090 | 90.00 | 115.22 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.208 | 8.155 | 25.870 | 90.00 | 114.59 | 90.00 | -4358.158 eV | 0.91% | Download CIF |
| MACE-OFF | C2/c (15) | 32.519 | 8.235 | 25.954 | 90.00 | 114.83 | 90.00 | -473395.756 kJ/mol | 0.51% | Download CIF |
| UMA Best | C2/c (15) | 33.150 | 8.273 | 26.090 | 90.00 | 115.22 | 90.00 | -4337.601 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.684 | 8.209 | 25.932 | 90.00 | 113.91 | 90.00 | -4358.549 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.453 | 8.160 | 25.798 | 90.00 | 114.69 | 90.00 | -473395.569 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.420 | 8.305 | 25.765 | 90.00 | 115.49 | 90.00 | -4337.181 eV | 0.43% | 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.