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/c (15) | 7.730 | 4.734 | 6.438 | 90.00 | 111.17 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 7.905 | 4.686 | 5.990 | 90.00 | 106.04 | 90.00 | -140.385 eV | 2.18% | Download CIF |
| MACE-OFF | C2/c (15) | 6.835 | 4.274 | 4.924 | 90.00 | 109.40 | 90.00 | -28499.274 kJ/mol | 7.63% | Download CIF |
| UMA | C2/c (15) | 7.819 | 4.795 | 6.631 | 90.00 | 113.45 | 90.00 | -141.315 eV | 1.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.647 | 4.805 | 6.071 | 91.58 | 110.96 | 118.46 | -70.162 eV | 10.65% | Download CIF |
| GAFF+MACE-OFF Best | C2/c (15) | 7.730 | 4.734 | 6.438 | 90.00 | 111.17 | 90.00 | - | 0.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.632 | 4.678 | 6.495 | 102.07 | 97.31 | 119.34 | -70.533 eV | 12.14% | 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.