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) | 10.633 | 11.696 | 12.793 | 90.00 | 111.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.257 | 11.816 | 12.956 | 90.00 | 112.65 | 90.00 | -1000.675 eV | 1.04% | Download CIF |
| MACE-OFF | C2/c (15) | 10.460 | 11.487 | 12.946 | 90.00 | 113.70 | 90.00 | -136464.745 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 10.665 | 11.736 | 12.845 | 90.00 | 111.96 | 90.00 | -995.375 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.104 | 11.751 | 13.135 | 90.00 | 112.13 | 90.00 | -500.621 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.472 | 11.540 | 12.781 | 90.00 | 113.29 | 90.00 | -68232.368 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.757 | 11.869 | 12.872 | 90.00 | 114.67 | 90.00 | -497.647 eV | 0.80% | 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.