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) | 6.334 | 19.247 | 8.447 | 90.00 | 110.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.185 | 19.333 | 8.366 | 90.00 | 111.01 | 90.00 | -723.137 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 6.252 | 19.140 | 8.302 | 90.00 | 110.03 | 90.00 | -86162.772 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 6.362 | 19.471 | 8.511 | 90.00 | 110.81 | 90.00 | -720.780 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.320 | 20.265 | 7.600 | 90.00 | 100.14 | 90.00 | -721.935 eV | 3.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.400 | 20.379 | 7.609 | 90.00 | 98.59 | 90.00 | -86162.051 kJ/mol | 3.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.469 | 20.778 | 7.915 | 90.00 | 100.72 | 90.00 | -719.888 eV | 3.64% | 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.