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) | 6.124 | 4.880 | 24.006 | 90.00 | 93.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.020 | 4.875 | 24.095 | 90.00 | 93.27 | 90.00 | -465.568 eV | 0.37% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.121 | 4.863 | 23.887 | 90.00 | 93.16 | 90.00 | -71055.470 kJ/mol | 0.15% | Download CIF |
| UMA | P21 (4) | 6.144 | 4.895 | 24.072 | 90.00 | 93.28 | 90.00 | -463.540 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 5.946 | 4.889 | 24.282 | 90.00 | 93.24 | 90.00 | -465.574 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.396 | 4.544 | 24.170 | 90.00 | 94.83 | 90.00 | -71055.447 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P21 (4) | 6.311 | 4.741 | 24.319 | 90.00 | 94.50 | 90.00 | -463.495 eV | 1.32% | 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.