torchani

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generate dataset for torchani

1

Hi, I have a problem creating my own dataset to use them later for training. I'm a begginer with h5py but I don't understand how the datasets should be formated....

MichailDanikas

New Release?

1

~It has been a year and half since the last release~ (Sorry! I now see Nov 3, 2021 was the last release) and there have been some PRs like this...

mikemhenry

Hello, I am willing to calculate interaction energy with using TorchANI. In the article below, interaction energy was calculated by ANI-2x: https://par.nsf.gov/servlets/purl/10198965 But when I tried to use ANI-2X, it...

aydinmirac

Unsupported atoms are simply ignored?

3

I would expect the following code to fail ```python import torch import torchani device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') model = torchani.models.ANI2x(periodic_table_index=True).to(device) coordinates = torch.tensor([[[0.03192167, 0.00638559, 0.01301679], [-0.83140486, 0.39370209,...

RMeli

Error when using pytorch lightning

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I am trying to define an ANI model along with the AEVComputer (with cuda enabled) module within a Pytorch Lightning Module, but I am getting the following error: ``` RuntimeError:...

kryczko

Hi, I am trying to use the ANI2x and ASE interface to do MD simulation with constraints. I found once I apply the bond length constraints, the simulation will fail...

sli259

Can't Allocate Memory Issue

6

Dear, What would be the best way to perform high-performance molecular dynamics with ANI on a cluster? We run torchANI in combination with ASE. Currently, when running a box of...

bartdemooij

Upgrade to GitHub-native Dependabot

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_Dependabot Preview will be shut down on August 3rd, 2021. In order to keep getting Dependabot updates, please merge this PR and migrate to GitHub-native Dependabot before then._ Dependabot has...

dependabot-preview[bot]

[WIP] cuaev calculation optimzation

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yueyericardo

[WIP] CUAEV aev constants memory optimization

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before: ``` RUN Total AEV Forward Backward Force Optimizer Others Epoch time GPU 0 cu Energy train 21.9 ms 13.1 ms 15.5 ms 0.0 ms 11.0 ms 3.6 ms 65.2...

yueyericardo