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 | P21212 (18) | 15.371 | 31.741 | 6.466 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 15.266 | 31.660 | 6.545 | 90.00 | 90.00 | 90.00 | -2284.291 eV | 0.36% | Download CIF |
| MACE-OFF | P21212 (18) | 15.165 | 30.926 | 6.310 | 90.00 | 90.00 | 90.00 | -252402.895 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21212 (18) | 15.384 | 31.758 | 6.474 | 90.00 | 90.00 | 90.00 | -2274.420 eV | 0.04% | Download CIF |
| GAFF+MACE | P21212 (18) | 15.222 | 31.803 | 6.569 | 90.00 | 90.00 | 90.00 | -2284.665 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 15.160 | 30.928 | 6.312 | 90.00 | 90.00 | 90.00 | -252402.890 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21212 (18) | 15.335 | 31.916 | 6.561 | 90.00 | 90.00 | 90.00 | -2274.294 eV | 0.38% | 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.