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) | 5.333 | 11.488 | 17.713 | 90.00 | 95.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.394 | 11.050 | 17.456 | 90.00 | 94.93 | 90.00 | -698.286 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 5.255 | 11.439 | 17.238 | 90.00 | 96.81 | 90.00 | -94618.985 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 5.336 | 11.497 | 17.717 | 90.00 | 95.04 | 90.00 | -695.053 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.597 | 11.076 | 16.656 | 90.00 | 94.31 | 90.00 | -698.313 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.174 | 11.383 | 17.500 | 90.00 | 98.40 | 90.00 | -94618.904 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.055 | 11.474 | 19.351 | 90.00 | 97.19 | 90.00 | -694.809 eV | 2.63% | 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.