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) | 7.052 | 7.066 | 21.420 | 90.00 | 98.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.970 | 7.074 | 20.987 | 90.00 | 99.28 | 90.00 | -681.468 eV | 0.58% | Download CIF |
| MACE-OFF | P21 (4) | 7.016 | 6.896 | 21.267 | 90.00 | 98.96 | 90.00 | -87051.274 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21 (4) | 7.058 | 7.067 | 21.433 | 90.00 | 98.96 | 90.00 | -679.749 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.003 | 7.237 | 20.205 | 90.00 | 99.00 | 90.00 | -681.376 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.066 | 7.098 | 20.179 | 90.00 | 99.12 | 90.00 | -87051.255 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 7.150 | 7.281 | 20.317 | 90.00 | 98.96 | 90.00 | -679.663 eV | 1.60% | 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.