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) | 8.889 | 6.265 | 13.500 | 90.00 | 98.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.415 | 6.100 | 13.693 | 90.00 | 100.66 | 90.00 | -475.236 eV | 1.81% | Download CIF |
| MACE-OFF | P21 (4) | 8.717 | 6.073 | 13.440 | 90.00 | 99.29 | 90.00 | -52649.106 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 8.887 | 6.269 | 13.541 | 90.00 | 98.08 | 90.00 | -473.155 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 8.234 | 6.252 | 13.712 | 90.00 | 103.18 | 90.00 | -475.201 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.131 | 6.270 | 13.628 | 90.00 | 104.03 | 90.00 | -52649.130 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P21 (4) | 8.481 | 6.352 | 13.717 | 90.00 | 101.07 | 90.00 | -473.144 eV | 1.55% | 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.