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) | 23.118 | 9.821 | 19.257 | 90.00 | 114.91 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.271 | 9.287 | 18.717 | 90.00 | 115.23 | 90.00 | -2426.433 eV | 2.01% | Download CIF |
| MACE-OFF | C2/c (15) | 22.856 | 9.598 | 19.048 | 90.00 | 115.64 | 90.00 | -285146.900 kJ/mol | 0.82% | Download CIF |
| UMA Best | C2/c (15) | 23.069 | 9.806 | 19.196 | 90.00 | 114.92 | 90.00 | -2421.762 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.979 | 9.410 | 19.237 | 90.00 | 123.90 | 90.00 | -2425.677 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.428 | 9.769 | 19.308 | 90.00 | 127.09 | 90.00 | -285146.651 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.164 | 9.963 | 19.579 | 90.00 | 125.78 | 90.00 | -2421.323 eV | 2.28% | 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.