From 3b9d417b72f8b7f2897c2e56457f7d49afb2731e Mon Sep 17 00:00:00 2001 From: knc6 Date: Thu, 29 Aug 2024 16:05:53 -0400 Subject: [PATCH] Add new ff with MPtraj and jarvis_dft. --- alignn/ff/ff.py | 3 ++- alignn/models/alignn_atomwise.py | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/alignn/ff/ff.py b/alignn/ff/ff.py index c85a2c0..c6ce3a0 100644 --- a/alignn/ff/ff.py +++ b/alignn/ff/ff.py @@ -126,7 +126,8 @@ def get_figshare_model_ff( def default_path(): """Get default model path.""" - dpath = get_figshare_model_ff(model_name="v5.27.2024") + dpath = get_figshare_model_ff(model_name="v8.29.2024_dft_3d") + # dpath = get_figshare_model_ff(model_name="v5.27.2024") # dpath = get_figshare_model_ff(model_name="alignnff_wt10") # dpath = get_figshare_model_ff(model_name="alignnff_fmult") # print("model_path", dpath) diff --git a/alignn/models/alignn_atomwise.py b/alignn/models/alignn_atomwise.py index 1f24f29..1b15ec2 100644 --- a/alignn/models/alignn_atomwise.py +++ b/alignn/models/alignn_atomwise.py @@ -107,7 +107,8 @@ def cutoff_function_based_edges(r, inner_cutoff=4, exponent=3): # r_sq = r * r # r_on_sq = r_on * r_on # r_cut_sq = r_cut * r_cut - # envelope = (r_cut_sq - r_sq) ** 2 * (r_cut_sq + 2 * r_sq - 3 * r_on_sq)/ (r_cut_sq - r_on_sq) ** 3 + # envelope = (r_cut_sq - r_sq) + # ** 2 * (r_cut_sq + 2 * r_sq - 3 * r_on_sq)/ (r_cut_sq - r_on_sq) ** 3 return torch.where(r <= inner_cutoff, envelope, torch.zeros_like(r))