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) | 9.856 | 11.848 | 8.480 | 90.00 | 98.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.570 | 11.398 | 8.221 | 90.00 | 96.22 | 90.00 | -643.282 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 9.458 | 11.531 | 8.049 | 90.00 | 97.05 | 90.00 | -56642.149 kJ/mol | 2.14% | Download CIF |
| UMA | P21/c (14) | 9.672 | 11.734 | 8.205 | 90.00 | 96.80 | 90.00 | -641.041 eV | 1.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.461 | 11.528 | 8.045 | 90.00 | 96.64 | 90.00 | -643.247 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.690 | 11.553 | 7.745 | 90.00 | 99.80 | 90.00 | -56642.141 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.832 | 11.616 | 8.161 | 90.00 | 99.90 | 90.00 | -641.030 eV | 1.08% | 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.