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) | 24.480 | 8.379 | 11.878 | 90.00 | 106.28 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.518 | 8.173 | 11.541 | 90.00 | 106.61 | 90.00 | -1511.728 eV | 1.57% | Download CIF |
| MACE-OFF | C2/c (15) | 23.669 | 8.270 | 11.700 | 90.00 | 106.56 | 90.00 | -212432.388 kJ/mol | 1.04% | Download CIF |
| UMA Best | C2/c (15) | 24.280 | 8.338 | 11.823 | 90.00 | 107.28 | 90.00 | -1504.842 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.176 | 11.552 | 12.402 | 106.17 | 109.24 | 90.00 | -755.870 eV | 19.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.312 | 11.539 | 12.692 | 106.08 | 109.12 | 90.00 | -106216.144 kJ/mol | 20.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.309 | 11.643 | 12.958 | 106.22 | 108.70 | 90.00 | -752.394 eV | 20.74% | 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.