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) | 30.306 | 7.070 | 16.130 | 90.00 | 106.56 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.254 | 7.382 | 15.558 | 90.00 | 105.19 | 90.00 | -2191.483 eV | 1.48% | Download CIF |
| MACE-OFF | C2/c (15) | 29.426 | 7.356 | 15.127 | 90.00 | 106.18 | 90.00 | -236540.421 kJ/mol | 2.23% | Download CIF |
| UMA Best | C2/c (15) | 30.341 | 7.393 | 15.854 | 90.00 | 106.72 | 90.00 | -2180.087 eV | 1.08% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.265 | 8.850 | 14.614 | 90.00 | 107.01 | 90.00 | -2193.076 eV | 7.48% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.646 | 7.902 | 14.878 | 90.00 | 104.39 | 90.00 | -236540.088 kJ/mol | 4.92% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.622 | 8.333 | 14.967 | 90.00 | 104.48 | 90.00 | -2180.917 eV | 5.85% | 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.