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) | 21.360 | 5.679 | 18.739 | 90.00 | 109.58 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.811 | 5.641 | 19.226 | 90.00 | 105.37 | 90.00 | -1440.617 eV | 1.29% | Download CIF |
| MACE-OFF Best | C2/c (15) | 21.360 | 5.680 | 18.738 | 90.00 | 109.59 | 90.00 | -209078.737 kJ/mol | 0.00% | Download CIF |
| UMA | C2/c (15) | 21.698 | 5.711 | 18.896 | 90.00 | 108.58 | 90.00 | -1436.181 eV | 0.59% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.633 | 5.603 | 19.547 | 90.00 | 104.29 | 90.00 | -1440.618 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.704 | 5.535 | 19.358 | 90.00 | 100.45 | 90.00 | -209078.101 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.545 | 5.579 | 19.577 | 90.00 | 98.74 | 90.00 | -1435.570 eV | 2.68% | 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.