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Dear developers,
I attempted to calculate coarse-grained partial charges for graphene-like molecules using a Python script.
Initially, my atomistic model comprises ~ 40 atoms and, after coarse…
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- [x] Add category
- [x] Update category:
**Category details:**
Currently, the distribution of projects among categories is very uneven.
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Active learning 4 projects
Bio…
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### Name
Gregory Wolfe
### Email
gw2338@nyu.edu
### Dataset name
Defect GNN
### Authors
Md Habibur Rahman, Prince Gollapalli, Panayotis Manganaris, Satyesh Kumar Yadav, Ghanshyam Pilania, Brian…
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Please find below a conversation with @ceriottm , who kindly agreed (suggested, actually) to share this here as a record of the reasoning behind the current scope of the `atomistic.software` list and …
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There were some commented out bits in cv.md. Should we turn some of these into actual issues?
```md
/* maybe here we could have some overview of the data, how many read
how man first is an analys…
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I am trying to develop a physics-based model: LJ potential using OpenKIM LJ_ElliottAkerson_2015 and DFT data that runs into 1000s of configuration snapshots with 100s of atoms in each and it seems to …
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## Data flow
See [Metatensor - Data flow](https://docs.metatensor.org/latest/atomistic/overview.html#data-flow-between-the-model-and-engine)
* ESPResSo needs to export a neighbor list in the for…
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This leads to models breaking as they can't find the definitions of `Labels`, etc. I wonder if there is a way to load the library automatically when using the module where `load_atomistic_model` is de…
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I was wondering if we could add a `setup.py` and change the file strucutre to allow for the `testing-framework` functions to be imported.
### Benefits:
1. Functions could be used ouside of t…
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**Project details:**
See below.
**Additional context:**
This is a tricky subject. Materials repositories. Should they be part of this list, or rather be in a separate "materials inform…