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 | Pna21 (33) | 19.433 | 6.235 | 24.020 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.415 | 5.939 | 23.608 | 90.00 | 90.00 | 90.00 | -1975.772 eV | 1.09% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.986 | 6.093 | 23.270 | 90.00 | 90.00 | 90.00 | -228118.054 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pna21 (33) | 19.436 | 6.235 | 24.022 | 90.00 | 90.00 | 90.00 | -1964.530 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 19.278 | 5.959 | 23.744 | 90.00 | 90.00 | 90.00 | -1975.503 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.086 | 5.946 | 23.353 | 90.00 | 90.00 | 90.00 | -228117.878 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.404 | 6.062 | 23.811 | 90.00 | 90.00 | 90.00 | -1964.133 eV | 0.63% | 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.