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) | 8.112 | 7.815 | 10.130 | 90.00 | 102.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.980 | 7.666 | 10.111 | 90.00 | 102.31 | 90.00 | -433.131 eV | 0.63% | Download CIF |
| MACE-OFF | P21 (4) | 7.833 | 7.615 | 10.045 | 90.00 | 104.72 | 90.00 | -49775.719 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21 (4) | 8.052 | 7.750 | 10.121 | 90.00 | 102.86 | 90.00 | -431.294 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 8.022 | 7.320 | 10.328 | 90.00 | 100.19 | 90.00 | -433.128 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.826 | 7.618 | 10.039 | 90.00 | 104.82 | 90.00 | -49775.710 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21 (4) | 8.149 | 7.501 | 10.193 | 90.00 | 102.04 | 90.00 | -431.284 eV | 0.88% | 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.