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) | 8.589 | 6.675 | 10.657 | 90.00 | 112.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.246 | 6.559 | 10.243 | 90.00 | 112.71 | 90.00 | -371.290 eV | 1.65% | Download CIF |
| MACE-OFF | P21/m (11) | 8.028 | 4.984 | 8.179 | 90.00 | 101.72 | 90.00 | -42862.094 kJ/mol | 10.16% | Download CIF |
| UMA Best | P21 (4) | 8.587 | 6.677 | 10.654 | 90.00 | 112.16 | 90.00 | -369.036 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.228 | 6.534 | 10.136 | 90.00 | 112.22 | 90.00 | -371.275 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.396 | 6.538 | 10.116 | 90.00 | 109.16 | 90.00 | -43349.946 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21 (4) | 8.586 | 6.741 | 10.651 | 90.00 | 112.05 | 90.00 | -369.013 eV | 0.20% | 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.