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) | 8.509 | 25.973 | 6.677 | 90.00 | 110.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.241 | 25.221 | 6.376 | 90.00 | 110.77 | 90.00 | -958.745 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 8.396 | 25.433 | 6.545 | 90.00 | 111.24 | 90.00 | -106282.307 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 8.512 | 25.981 | 6.678 | 90.00 | 110.96 | 90.00 | -953.031 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.239 | 25.209 | 6.358 | 90.00 | 110.88 | 90.00 | -958.740 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.454 | 25.220 | 6.594 | 90.00 | 112.31 | 90.00 | -106282.351 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.537 | 25.693 | 6.753 | 90.00 | 111.23 | 90.00 | -952.985 eV | 0.45% | 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.