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) | 4.783 | 21.628 | 5.414 | 90.00 | 115.33 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.658 | 21.611 | 5.086 | 90.00 | 114.88 | 90.00 | -361.644 eV | 1.50% | Download CIF |
| MACE-OFF | P21 (4) | 4.587 | 21.350 | 5.272 | 90.00 | 113.55 | 90.00 | -50772.050 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21 (4) | 4.711 | 21.549 | 5.354 | 90.00 | 114.46 | 90.00 | -360.772 eV | 0.58% | Download CIF |
| GAFF+MACE | P21 (4) | 4.660 | 19.573 | 5.412 | 90.00 | 112.28 | 90.00 | -361.365 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.760 | 19.675 | 5.551 | 90.00 | 113.91 | 90.00 | -50772.004 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21 (4) | 4.699 | 20.337 | 5.575 | 90.00 | 113.64 | 90.00 | -360.581 eV | 1.94% | 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.