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) | 10.305 | 20.321 | 7.923 | 90.00 | 95.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.100 | 19.976 | 7.955 | 90.00 | 96.05 | 90.00 | -1157.591 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 10.294 | 19.941 | 7.745 | 90.00 | 96.42 | 90.00 | -124696.339 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 10.310 | 20.333 | 7.925 | 90.00 | 95.13 | 90.00 | -1153.994 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.201 | 20.160 | 7.811 | 90.00 | 97.55 | 90.00 | -1157.568 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.372 | 20.270 | 7.628 | 90.00 | 98.02 | 90.00 | -124696.324 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.442 | 20.405 | 7.857 | 90.00 | 97.25 | 90.00 | -1153.986 eV | 0.62% | 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.