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) | 10.736 | 6.893 | 16.390 | 90.00 | 101.87 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.557 | 6.808 | 16.042 | 90.00 | 101.96 | 90.00 | -803.101 eV | 0.85% | Download CIF |
| MACE-OFF | P21 (4) | 10.481 | 6.759 | 16.311 | 90.00 | 100.21 | 90.00 | -101192.191 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 10.743 | 6.893 | 16.395 | 90.00 | 101.89 | 90.00 | -800.783 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.835 | 6.710 | 16.495 | 90.00 | 108.25 | 90.00 | -802.878 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.663 | 6.719 | 16.507 | 90.00 | 104.89 | 90.00 | -101192.118 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21 (4) | 10.855 | 6.859 | 16.542 | 90.00 | 105.90 | 90.00 | -800.721 eV | 0.79% | 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.