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) | 6.071 | 6.500 | 6.130 | 90.00 | 114.73 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.886 | 6.226 | 5.958 | 90.00 | 116.01 | 90.00 | -137.303 eV | 1.80% | Download CIF |
| MACE-OFF | P21/m (11) | 6.028 | 6.045 | 6.078 | 90.00 | 107.65 | 90.00 | -18498.881 kJ/mol | 2.08% | Download CIF |
| UMA Best | P21/m (11) | 6.114 | 6.478 | 6.143 | 90.00 | 114.37 | 90.00 | -136.247 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 5.942 | 6.314 | 6.089 | 90.00 | 117.13 | 90.00 | -137.252 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.874 | 6.249 | 6.069 | 90.00 | 114.51 | 90.00 | -18498.720 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 6.058 | 6.266 | 6.129 | 90.00 | 116.55 | 90.00 | -136.164 eV | 0.81% | 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.