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) | 10.534 | 7.172 | 13.926 | 90.00 | 99.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.374 | 6.974 | 13.835 | 90.00 | 100.82 | 90.00 | -694.853 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 10.289 | 6.947 | 13.848 | 90.00 | 100.58 | 90.00 | -77925.245 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 10.544 | 7.162 | 13.933 | 90.00 | 99.67 | 90.00 | -692.782 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 10.057 | 6.893 | 14.338 | 90.00 | 102.82 | 90.00 | -695.110 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.774 | 6.669 | 13.584 | 90.00 | 99.07 | 90.00 | -77925.199 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21 (4) | 10.593 | 7.115 | 13.878 | 90.00 | 100.01 | 90.00 | -692.750 eV | 0.32% | 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.