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 | P21 (4) | 5.361 | 9.391 | 8.206 | 90.00 | 101.44 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 5.361 | 9.391 | 8.206 | 90.00 | 101.44 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 5.680 | 8.645 | 8.626 | 90.00 | 108.98 | 90.00 | -45437.823 kJ/mol | 3.86% | Download CIF |
| UMA | P21 (4) | 5.402 | 9.463 | 8.269 | 90.00 | 101.54 | 90.00 | -252.289 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 5.361 | 9.391 | 8.206 | 90.00 | 101.44 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.540 | 8.702 | 8.645 | 90.00 | 107.54 | 90.00 | -45437.811 kJ/mol | 3.23% | Download CIF |
| GAFF+UMA | P21 (4) | 5.280 | 9.355 | 8.605 | 90.00 | 101.80 | 90.00 | -252.215 eV | 1.16% | 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.