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) | 8.880 | 6.748 | 17.730 | 90.00 | 100.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.616 | 6.607 | 16.962 | 90.00 | 100.61 | 90.00 | -671.880 eV | 1.58% | Download CIF |
| MACE-OFF | P21 (4) | 8.578 | 6.562 | 17.617 | 90.00 | 101.20 | 90.00 | -73836.863 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21 (4) | 8.873 | 6.741 | 17.730 | 90.00 | 100.45 | 90.00 | -669.515 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.553 | 6.467 | 17.025 | 90.00 | 99.74 | 90.00 | -671.807 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.484 | 6.398 | 17.735 | 90.00 | 98.38 | 90.00 | -73836.824 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21 (4) | 8.719 | 6.529 | 17.898 | 90.00 | 97.28 | 90.00 | -669.484 eV | 1.29% | 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.