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 | Fdd2 (43) | 15.128 | 59.932 | 10.947 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 15.049 | 59.258 | 10.930 | 90.00 | 90.00 | 90.00 | -6584.403 eV | 0.30% | Download CIF |
| MACE-OFF | Fdd2 (43) | 14.960 | 59.576 | 10.728 | 90.00 | 90.00 | 90.00 | -732727.189 kJ/mol | 0.62% | Download CIF |
| UMA Best | Fdd2 (43) | 15.131 | 59.744 | 10.933 | 90.00 | 90.00 | 90.00 | -6566.046 eV | 0.08% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 15.305 | 58.480 | 10.908 | 90.00 | 90.00 | 90.00 | -6582.497 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 15.087 | 58.892 | 10.600 | 90.00 | 90.00 | 90.00 | -732726.734 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 15.485 | 58.759 | 10.840 | 90.00 | 90.00 | 90.00 | -6564.894 eV | 0.88% | 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.