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) | 12.521 | 6.214 | 18.070 | 90.00 | 102.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.376 | 6.207 | 17.992 | 90.00 | 102.06 | 90.00 | -950.841 eV | 0.30% | Download CIF |
| MACE-OFF | P21 (4) | 12.433 | 6.103 | 17.545 | 90.00 | 101.88 | 90.00 | -87703.254 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 12.527 | 6.217 | 18.076 | 90.00 | 102.22 | 90.00 | -947.829 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 12.379 | 6.281 | 18.159 | 90.00 | 104.03 | 90.00 | -950.456 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.326 | 6.085 | 17.910 | 90.00 | 104.05 | 90.00 | -87703.080 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 12.392 | 6.217 | 18.419 | 90.00 | 104.04 | 90.00 | -947.169 eV | 0.67% | 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.