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 (5) | 10.207 | 6.376 | 23.227 | 90.00 | 101.45 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 10.040 | 6.272 | 23.491 | 90.00 | 100.80 | 90.00 | -1022.929 eV | 0.79% | Download CIF |
| MACE-OFF | C2 (5) | 9.940 | 6.366 | 22.815 | 90.00 | 101.07 | 90.00 | -114020.768 kJ/mol | 0.79% | Download CIF |
| UMA Best | C2 (5) | 10.211 | 6.380 | 23.236 | 90.00 | 101.46 | 90.00 | -1018.840 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 9.707 | 6.135 | 25.038 | 90.00 | 99.37 | 90.00 | -1022.541 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 9.518 | 6.262 | 24.782 | 90.00 | 100.41 | 90.00 | -114020.326 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | C2 (5) | 9.893 | 6.277 | 25.162 | 90.00 | 101.17 | 90.00 | -1018.625 eV | 2.19% | 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.