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) | 26.084 | 7.596 | 23.102 | 90.00 | 123.11 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.995 | 7.266 | 22.715 | 90.00 | 124.61 | 90.00 | -2485.355 eV | 1.20% | Download CIF |
| MACE-OFF | C2/c (15) | 25.763 | 7.552 | 22.314 | 90.00 | 122.50 | 90.00 | -257703.147 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 26.089 | 7.597 | 23.104 | 90.00 | 123.11 | 90.00 | -2474.594 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.274 | 7.180 | 22.735 | 90.00 | 124.93 | 90.00 | -2485.396 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.057 | 7.418 | 22.505 | 90.00 | 123.83 | 90.00 | -257703.076 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.360 | 7.473 | 23.180 | 90.00 | 123.70 | 90.00 | -2474.499 eV | 0.56% | 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.