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) | 15.773 | 9.893 | 17.807 | 90.00 | 96.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.550 | 9.755 | 17.616 | 90.00 | 97.04 | 90.00 | -1900.010 eV | 0.73% | Download CIF |
| MACE-OFF | P21 (4) | 15.544 | 9.656 | 17.706 | 90.00 | 96.72 | 90.00 | -162188.141 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21 (4) | 15.775 | 9.894 | 17.814 | 90.00 | 96.19 | 90.00 | -1892.402 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 15.582 | 9.755 | 17.556 | 90.00 | 96.84 | 90.00 | -1900.020 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 15.578 | 9.672 | 17.665 | 90.00 | 96.11 | 90.00 | -162188.099 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21 (4) | 15.839 | 9.817 | 17.818 | 90.00 | 95.85 | 90.00 | -1892.303 eV | 0.24% | 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.