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 | Cc (9) | 25.827 | 4.947 | 21.081 | 90.00 | 127.75 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 25.093 | 5.110 | 20.074 | 90.00 | 126.58 | 90.00 | -1359.714 eV | 1.93% | Download CIF |
| MACE-OFF | Cc (9) | 25.104 | 4.901 | 20.005 | 90.00 | 126.93 | 90.00 | -153815.059 kJ/mol | 1.55% | Download CIF |
| UMA Best | Cc (9) | 25.826 | 4.947 | 21.078 | 90.00 | 127.76 | 90.00 | -1355.857 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 25.481 | 5.056 | 19.837 | 90.00 | 126.36 | 90.00 | -1359.736 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 25.182 | 4.926 | 19.483 | 90.00 | 125.26 | 90.00 | -153815.074 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | Cc (9) | 25.442 | 4.954 | 20.630 | 90.00 | 126.97 | 90.00 | -1355.815 eV | 0.70% | 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.