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) | 6.700 | 9.380 | 9.380 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.685 | 9.362 | 9.362 | 90.00 | 90.01 | 90.00 | -354.857 eV | 0.10% | Download CIF |
| MACE-OFF | P21 (4) | 6.737 | 9.292 | 9.292 | 90.00 | 90.00 | 90.00 | -71697.521 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21 (4) | 6.703 | 9.390 | 9.390 | 90.00 | 90.01 | 90.00 | -350.851 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.683 | 9.366 | 9.366 | 90.00 | 90.00 | 90.00 | -354.818 eV | 0.09% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.847 | 9.253 | 9.253 | 90.00 | 90.00 | 90.00 | -71697.509 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 6.692 | 9.453 | 9.453 | 90.00 | 90.00 | 90.00 | -350.847 eV | 0.28% | 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.