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) | 14.461 | 16.538 | 12.997 | 90.00 | 119.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.619 | 15.838 | 12.753 | 90.00 | 120.05 | 90.00 | -1904.491 eV | 1.29% | Download CIF |
| MACE-OFF | C2/c (15) | 14.499 | 16.006 | 12.746 | 90.00 | 118.64 | 90.00 | -219466.111 kJ/mol | 0.94% | Download CIF |
| UMA Best | C2/c (15) | 14.482 | 16.550 | 13.023 | 90.00 | 119.08 | 90.00 | -1895.304 eV | 0.07% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.558 | 15.827 | 12.742 | 90.00 | 119.46 | 90.00 | -1904.461 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.560 | 16.006 | 12.769 | 90.00 | 119.04 | 90.00 | -219466.112 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.610 | 16.235 | 13.089 | 90.00 | 118.22 | 90.00 | -1895.224 eV | 0.67% | 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.