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 | C2/c (15) | 30.905 | 4.765 | 24.694 | 90.00 | 122.02 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.288 | 4.798 | 25.272 | 90.00 | 123.25 | 90.00 | -2099.104 eV | 0.95% | Download CIF |
| MACE-OFF | C2/c (15) | 30.932 | 4.767 | 24.189 | 90.00 | 122.52 | 90.00 | -284079.713 kJ/mol | 0.41% | Download CIF |
| UMA Best | C2/c (15) | 31.080 | 4.794 | 24.930 | 90.00 | 121.95 | 90.00 | -2097.111 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.271 | 4.896 | 25.900 | 90.00 | 122.46 | 90.00 | -2099.220 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.664 | 4.811 | 23.956 | 90.00 | 121.58 | 90.00 | -284079.697 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.719 | 4.955 | 25.665 | 90.00 | 120.94 | 90.00 | -2096.228 eV | 2.06% | 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.