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) | 7.521 | 20.122 | 11.529 | 90.00 | 94.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.155 | 19.986 | 11.092 | 90.00 | 94.95 | 90.00 | -1121.719 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 7.416 | 19.529 | 11.282 | 90.00 | 94.95 | 90.00 | -120898.612 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 7.523 | 20.127 | 11.531 | 90.00 | 94.48 | 90.00 | -1119.489 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.234 | 19.411 | 11.597 | 90.00 | 93.11 | 90.00 | -1121.294 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.295 | 19.255 | 11.571 | 90.00 | 92.76 | 90.00 | -120898.535 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.384 | 19.705 | 11.659 | 90.00 | 92.72 | 90.00 | -1119.303 eV | 1.00% | 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.