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) | 7.589 | 23.491 | 8.929 | 90.00 | 96.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.526 | 23.456 | 8.717 | 90.00 | 95.59 | 90.00 | -1029.800 eV | 0.62% | Download CIF |
| MACE-OFF | P21 (4) | 7.313 | 22.521 | 9.210 | 90.00 | 99.80 | 90.00 | -118178.706 kJ/mol | 2.14% | Download CIF |
| UMA Best | P21 (4) | 7.593 | 23.502 | 8.935 | 90.00 | 96.30 | 90.00 | -1027.758 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.701 | 23.302 | 8.514 | 90.00 | 94.02 | 90.00 | -1029.740 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.447 | 22.431 | 9.074 | 90.00 | 100.40 | 90.00 | -118178.662 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21 (4) | 7.598 | 22.678 | 9.048 | 90.00 | 99.60 | 90.00 | -1027.622 eV | 1.13% | 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.