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 (4) | 6.959 | 5.525 | 12.384 | 90.00 | 97.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.830 | 5.247 | 11.882 | 90.00 | 95.48 | 90.00 | -336.120 eV | 1.97% | Download CIF |
| MACE-OFF | P21 (4) | 6.510 | 5.398 | 12.139 | 90.00 | 95.53 | 90.00 | -44586.602 kJ/mol | 1.93% | Download CIF |
| UMA Best | P21 (4) | 6.908 | 5.505 | 12.318 | 90.00 | 97.03 | 90.00 | -334.509 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 6.339 | 5.698 | 11.938 | 90.00 | 98.59 | 90.00 | -335.737 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.308 | 5.820 | 11.947 | 90.00 | 98.46 | 90.00 | -44586.473 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | P21 (4) | 6.499 | 5.915 | 12.236 | 90.00 | 98.26 | 90.00 | -334.261 eV | 2.59% | 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.