diff --git a/examples/e3/data/info.json b/examples/e3/data/info.json index 3d33afd1..2158d5c0 100644 --- a/examples/e3/data/info.json +++ b/examples/e3/data/info.json @@ -1,5 +1,5 @@ { "nframes": 1, "pos_type": "cart", - "pbc": true + "pbc": true } diff --git a/examples/e3/input_short.json b/examples/e3/input_short.json index 6cbc1f3f..e3175e38 100644 --- a/examples/e3/input_short.json +++ b/examples/e3/input_short.json @@ -14,7 +14,7 @@ }, "irreps_hidden": "32x0e+32x1o+16x2e", "n_layers": 3, - "avg_num_neighbors": 51, + "avg_num_neighbors": 86, "tp_radial_emb": true }, "prediction":{ diff --git a/examples/e3/nnenv.ep1474.pth b/examples/e3/nnenv.ep1474.pth new file mode 100644 index 00000000..edbd9e16 Binary files /dev/null and b/examples/e3/nnenv.ep1474.pth differ