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) | 4.858 | 13.500 | 6.077 | 90.00 | 91.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.788 | 13.089 | 5.935 | 90.00 | 93.58 | 90.00 | -267.801 eV | 1.31% | Download CIF |
| MACE-OFF | P21 (4) | 4.610 | 12.723 | 6.149 | 90.00 | 90.28 | 90.00 | -38296.476 kJ/mol | 2.14% | Download CIF |
| UMA Best | P21 (4) | 4.822 | 13.484 | 5.973 | 90.00 | 92.26 | 90.00 | -267.301 eV | 0.48% | Download CIF |
| GAFF+MACE | P21 (4) | 4.920 | 12.393 | 6.074 | 90.00 | 92.08 | 90.00 | -267.723 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.611 | 12.677 | 6.162 | 90.00 | 90.62 | 90.00 | -38296.478 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21 (4) | 4.811 | 13.194 | 6.037 | 90.00 | 92.18 | 90.00 | -267.286 eV | 0.69% | 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.