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/m (11) | 6.060 | 6.501 | 6.129 | 90.00 | 114.66 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.881 | 6.225 | 5.958 | 90.00 | 115.98 | 90.00 | -137.303 eV | 1.79% | Download CIF |
| MACE-OFF | P21/m (11) | 6.029 | 6.045 | 6.078 | 90.00 | 107.65 | 90.00 | -18498.880 kJ/mol | 2.04% | Download CIF |
| UMA Best | P21/m (11) | 6.108 | 6.472 | 6.147 | 90.00 | 114.33 | 90.00 | -136.247 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 5.942 | 6.316 | 6.094 | 90.00 | 117.16 | 90.00 | -137.250 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.874 | 6.249 | 6.069 | 90.00 | 114.52 | 90.00 | -18498.720 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 6.058 | 6.266 | 6.129 | 90.00 | 116.55 | 90.00 | -136.164 eV | 0.78% | 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.