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Hi Christoph, together with @Fraser-Birks and @jjbraun we are looking at trying to implement the $\mathcal{O}(r^{-1})$ boundary conditions for Mode I fracture and we believe that we can derive an expl…
mbuze updated
1 month ago
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Hi,
I was trying to run the tutorial (make_crack_1.py), however due to some change in library structure there are a lot of import errors. Can you update the tutorial code for the correct libraries?…
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The three-body module (he3body.f90) is now working properly. Here is a validation run:
![image](https://user-images.githubusercontent.com/23408516/45121950-c579da80-b11f-11e8-8f0f-dda7be95371a.png)…
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In #357 we decided to use distance cutoffs as a proxy for determining 1-3 and 1-4 pairing.
A more precise way to determine this is using the adjacency matrix described in that issue. The implementati…
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### Background
[GDPy](https://github.com/hsulab/GDPy) stands for Generating Deep Potential with Python (GDPy/GDP¥), including a set of tools and Python modules to automate the structure exploration b…
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**Project details:**
- Project Name: GPUMD
- Github URL: https://gpumd.org/ and https://github.com/brucefan1983/GPUMD
- Category: Interatomic Potentials (ML-IAP)
- Labels: "ml-iap", "lang-cpp"…
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[GROMACS tutorial](http://www.mdtutorials.com/gmx/complex/01_pdb2gmx.html )
[GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design](https://doi.org/10.1021/acs.jcim.2c0004…
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Came up in a group meeting discussion. Could be a neat idea to try to differentiate with respect to graph weights and see if you can get something like a force by propagating that through a pretrained…
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I've started investigating whether it's possible to run stable MD simulations using models trained on SPICE. I'm opening this issue as a place to describe my results and discuss approaches.
As a s…
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# Introduction
There have been an emerging trend and great interest in foundation machine learning interatomic potentials (MLIPs/MLFFs) for simulating atomistic systems close to density functional …