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 | C2221 (20) | 7.655 | 12.218 | 21.244 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | C2221 (20) | 7.452 | 11.822 | 21.470 | 90.00 | 90.00 | 90.00 | -1344.059 eV | 1.16% | Download CIF |
| MACE-OFF | C2221 (20) | 7.301 | 11.992 | 20.505 | 90.00 | 90.00 | 90.00 | -113540.750 kJ/mol | 1.66% | Download CIF |
| UMA Best | C2221 (20) | 7.654 | 12.221 | 21.247 | 90.00 | 90.00 | 90.00 | -1337.565 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 7.100 | 12.177 | 23.196 | 90.00 | 98.51 | 90.00 | -1342.544 eV | 3.58% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 7.255 | 12.360 | 23.033 | 90.00 | 99.04 | 90.00 | -113538.123 kJ/mol | 3.30% | Download CIF |
| GAFF+UMA | C2 (5) | 7.412 | 12.458 | 23.162 | 90.00 | 99.17 | 90.00 | -1335.420 eV | 3.21% | 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.