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) | 6.191 | 4.976 | 30.110 | 90.00 | 94.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.065 | 4.978 | 29.299 | 90.00 | 91.74 | 90.00 | -638.141 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 6.142 | 5.001 | 28.580 | 90.00 | 94.30 | 90.00 | -70533.613 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 6.196 | 4.982 | 30.136 | 90.00 | 94.29 | 90.00 | -636.747 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.571 | 5.590 | 28.728 | 90.00 | 93.52 | 90.00 | -638.246 eV | 4.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.151 | 4.979 | 28.623 | 90.00 | 94.14 | 90.00 | -70533.610 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.175 | 4.996 | 30.080 | 90.00 | 93.41 | 90.00 | -636.717 eV | 0.21% | 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.