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) | 10.503 | 9.690 | 20.804 | 90.00 | 117.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.219 | 9.043 | 20.712 | 90.00 | 116.11 | 90.00 | -1262.419 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.377 | 9.218 | 20.328 | 90.00 | 118.30 | 90.00 | -133305.613 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 10.475 | 9.480 | 20.768 | 90.00 | 117.51 | 90.00 | -1256.917 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.172 | 10.597 | 19.584 | 90.00 | 120.94 | 90.00 | -1261.238 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.401 | 10.292 | 19.420 | 90.00 | 120.45 | 90.00 | -133304.466 kJ/mol | 2.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.567 | 10.296 | 19.802 | 90.00 | 120.63 | 90.00 | -1256.249 eV | 2.26% | 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.