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 | I41/a (88) | 19.710 | 19.710 | 15.860 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 19.156 | 19.156 | 15.420 | 90.00 | 90.00 | 90.00 | -3843.876 eV | 1.40% | Download CIF |
| MACE-OFF | I41/a (88) | 19.326 | 19.326 | 15.487 | 90.00 | 90.00 | 90.00 | -414186.726 kJ/mol | 1.04% | Download CIF |
| UMA Best | I41/a (88) | 19.744 | 19.744 | 15.678 | 90.00 | 90.00 | 90.00 | -3841.862 eV | 0.25% | Download CIF |
| GAFF+MACE | I41/a (88) | 19.264 | 19.264 | 15.287 | 90.00 | 90.00 | 90.00 | -3842.736 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 19.348 | 19.348 | 15.257 | 90.00 | 90.00 | 90.00 | -414185.758 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | I41/a (88) | 19.499 | 19.499 | 15.575 | 90.00 | 90.00 | 90.00 | -3841.325 eV | 0.66% | 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.