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 | C2/c (15) | 24.813 | 10.714 | 13.881 | 90.00 | 114.15 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.453 | 10.800 | 13.590 | 90.00 | 112.51 | 90.00 | -2332.565 eV | 0.88% | Download CIF |
| MACE-OFF | C2/c (15) | 24.633 | 10.355 | 13.499 | 90.00 | 113.14 | 90.00 | -220954.204 kJ/mol | 1.23% | Download CIF |
| UMA Best | C2/c (15) | 24.778 | 10.662 | 13.776 | 90.00 | 114.11 | 90.00 | -2326.733 eV | 0.24% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.105 | 11.957 | 14.572 | 90.00 | 119.23 | 90.00 | -2331.335 eV | 4.38% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.259 | 11.312 | 13.970 | 90.00 | 117.13 | 90.00 | -220952.859 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.283 | 11.708 | 14.270 | 90.00 | 118.54 | 90.00 | -2325.411 eV | 3.45% | 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.