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) | 10.630 | 10.520 | 12.750 | 90.00 | 121.20 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.665 | 10.521 | 12.798 | 90.00 | 121.32 | 90.00 | -832.520 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 10.315 | 10.444 | 12.383 | 90.00 | 120.50 | 90.00 | -76985.331 kJ/mol | 1.16% | Download CIF |
| UMA | P21/c (14) | 10.599 | 10.468 | 12.624 | 90.00 | 121.19 | 90.00 | -829.248 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.508 | 10.438 | 12.958 | 90.00 | 119.71 | 90.00 | -832.518 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.987 | 10.356 | 12.623 | 90.00 | 119.27 | 90.00 | -76985.269 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.611 | 10.188 | 12.798 | 90.00 | 119.28 | 90.00 | -829.160 eV | 0.80% | 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.