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) | 6.128 | 15.369 | 11.193 | 90.00 | 101.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.968 | 15.231 | 11.077 | 90.00 | 99.84 | 90.00 | -669.035 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 5.986 | 14.653 | 10.885 | 90.00 | 99.93 | 90.00 | -76912.616 kJ/mol | 1.76% | Download CIF |
| UMA Best | P21 (4) | 6.122 | 15.289 | 11.267 | 90.00 | 100.88 | 90.00 | -665.734 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 5.829 | 14.973 | 11.336 | 90.00 | 102.93 | 90.00 | -668.987 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.921 | 14.689 | 11.125 | 90.00 | 101.39 | 90.00 | -76912.463 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 5.987 | 14.944 | 11.339 | 90.00 | 102.11 | 90.00 | -665.300 eV | 1.13% | 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.