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) | 10.805 | 6.594 | 16.075 | 90.00 | 108.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.761 | 6.777 | 15.612 | 90.00 | 104.38 | 90.00 | -673.003 eV | 2.91% | Download CIF |
| MACE-OFF | P21 (4) | 10.419 | 6.501 | 15.972 | 90.00 | 108.65 | 90.00 | -96289.920 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 10.650 | 6.574 | 16.019 | 90.00 | 108.21 | 90.00 | -671.134 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 10.070 | 6.577 | 15.877 | 90.00 | 108.21 | 90.00 | -672.606 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.223 | 6.543 | 15.991 | 90.00 | 108.19 | 90.00 | -96289.880 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 10.359 | 6.560 | 16.214 | 90.00 | 108.52 | 90.00 | -671.057 eV | 0.95% | 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.