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) | 3.821 | 11.726 | 10.475 | 90.00 | 100.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.806 | 11.348 | 10.480 | 90.00 | 99.20 | 90.00 | -322.178 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 3.771 | 11.643 | 10.356 | 90.00 | 100.04 | 90.00 | -41143.172 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21 (4) | 3.832 | 11.731 | 10.489 | 90.00 | 100.13 | 90.00 | -321.196 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 3.913 | 10.828 | 10.496 | 90.00 | 96.75 | 90.00 | -322.288 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.801 | 11.258 | 10.281 | 90.00 | 95.80 | 90.00 | -41143.214 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 4.015 | 11.259 | 10.540 | 90.00 | 98.36 | 90.00 | -321.160 eV | 1.78% | 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.