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 | P21/c (14) | 11.165 | 7.545 | 25.708 | 90.00 | 96.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.327 | 7.476 | 24.372 | 90.00 | 95.12 | 90.00 | -1405.852 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 10.896 | 7.445 | 24.797 | 90.00 | 97.69 | 90.00 | -147586.220 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 11.137 | 7.608 | 25.205 | 90.00 | 97.41 | 90.00 | -1400.820 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.465 | 7.335 | 24.573 | 90.00 | 93.84 | 90.00 | -1405.859 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.251 | 7.411 | 24.397 | 90.00 | 92.72 | 90.00 | -147585.982 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.470 | 7.427 | 24.837 | 90.00 | 93.20 | 90.00 | -1400.384 eV | 1.59% | 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.