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/c (14) | 12.660 | 13.893 | 13.448 | 90.00 | 104.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.318 | 13.566 | 13.131 | 90.00 | 104.71 | 90.00 | -1456.441 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 12.410 | 13.195 | 13.307 | 90.00 | 104.41 | 90.00 | -157803.710 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 12.661 | 13.893 | 13.451 | 90.00 | 104.25 | 90.00 | -1449.169 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.787 | 13.182 | 12.635 | 90.00 | 103.08 | 90.00 | -1456.175 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.698 | 13.236 | 12.693 | 90.00 | 102.93 | 90.00 | -157803.612 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.047 | 13.559 | 12.717 | 90.00 | 102.77 | 90.00 | -1449.012 eV | 1.95% | 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.