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) | 10.525 | 22.836 | 13.641 | 90.00 | 95.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.519 | 22.560 | 13.461 | 90.00 | 96.47 | 90.00 | -2114.896 eV | 0.56% | Download CIF |
| MACE-OFF | P21 (4) | 10.352 | 22.354 | 13.515 | 90.00 | 95.42 | 90.00 | -244964.044 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 10.523 | 22.832 | 13.640 | 90.00 | 95.12 | 90.00 | -2106.948 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.462 | 22.779 | 13.135 | 90.00 | 97.53 | 90.00 | -2115.343 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.283 | 22.231 | 13.510 | 90.00 | 94.80 | 90.00 | -244964.002 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21 (4) | 10.494 | 22.679 | 13.638 | 90.00 | 94.63 | 90.00 | -2106.574 eV | 0.21% | 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.