materialsvirtuallab matgl issues

materialsvirtuallab / matgl

Graph deep learning library for materials

BSD 3-Clause "New" or "Revised" License

232 stars 57 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

[Bug]: RuntimeError: Expected all tensors to be on the same device, but found at least two devices, cuda:0 and cpu!

#228 alinelena closed 4 months ago
5
Merge the changes from the branch tko

#227 kenko911 closed 4 months ago
1
major changes including new model architectures, refactoring variables and unifying training frameworks.

#226 kenko911 closed 4 months ago
0
Ensure `free_energy` property is `float`

#225 Andrew-S-Rosen closed 4 months ago
2
Does the example training script work for multi-gpu training?

#224 matthewkuner closed 4 months ago
1
Bump pymatgen from 2024.1.27 to 2024.2.8

#223 dependabot[bot] closed 4 months ago
1
what are the outputted units for stress?

#222 matthewkuner closed 4 months ago
2
Bump nokogiri from 1.15.2 to 1.16.2 in /docs

#221 dependabot[bot] closed 4 months ago
1
remove unnecessary float() for offering torch.float16 option

#220 kenko911 closed 5 months ago
1
Bump torch from 2.1.2 to 2.2.0

#219 dependabot[bot] closed 5 months ago
1
[Feature Request]: Implementation of other thermostats for molecular dynamics using matgl

#218 goodwilling closed 5 months ago
1
How to use the potential of a finetuned model.

#217 vzguille closed 4 months ago
1
Bump pymatgen from 2023.12.18 to 2024.1.27

#216 dependabot[bot] closed 5 months ago
0
Adding Tensor Placement Calls For Ease of Training with PyTorch Lightning

#215 melo-gonzo closed 5 months ago
2
Missing 'bond type' attribute

#214 ChenglongWang closed 5 months ago
1
[Bug]: Not all data is on the same device

#213 rydeveraumn closed 5 months ago
1
Add output_layer argument to M3GNet forward method to return intermediate layer outputs

#212 JiQi535 closed 5 months ago
6
Bump dgl from 1.1.3 to 2.0.0

#211 dependabot[bot] closed 1 month ago
2
[Feature Request]: Larger than memory datasets.

#210 JonathanSchmidt1 opened 5 months ago
3
[Bug]: Retrained M3Gnet potential cannot be used

#208 Youjin1985 closed 5 months ago
1
Bump pymatgen from 2023.11.12 to 2023.12.18

#207 dependabot[bot] closed 5 months ago
1
matgl - now available on conda-forge

#206 jan-janssen closed 5 months ago
1
Bump torch from 2.1.1 to 2.1.2

#205 dependabot[bot] closed 5 months ago
1
Ensure the `energy` property is type `float` in ASE calculator

#203 Andrew-S-Rosen closed 6 months ago
2
[Bug]: Data type for ASE potential energy result is not a float

#202 Andrew-S-Rosen closed 6 months ago
0
[Feature Request]: Relaxation under pressure

#201 Youjin1985 closed 6 months ago
1
Bump dgl from 1.1.2 to 1.1.3

#200 dependabot[bot] closed 7 months ago
1
Ensure volume is positive in stress calculation

#198 PROA200 closed 7 months ago
2
Issues with training M3GNet potential on GPUs.

#197 txy159 closed 7 months ago
2
Periodic Boundaries not recognized during molecular dynamics simulation

#196 VerySpeedyPhoton closed 7 months ago
2
[Bug]: Multi-GPU Training not Working in 0.7.1 and 0.8.5

#195 mstapelberg closed 5 months ago
3
model version for Potential class is modified

#194 kenko911 closed 7 months ago
4
[Bug]: Urgent! ValueError: Bad serialized model or bad model name

#193 janosh closed 7 months ago
4
Modified collate_fn for predicting multiple values per target property with M3GNet model and included a unit test

#192 kenko911 closed 7 months ago
1
[Bug]: Release workflow broken

#191 janosh closed 7 months ago
2
Bump torch from 2.1.0 to 2.1.1

#190 dependabot[bot] closed 7 months ago
1
dEdLat contribution for stress calculations is added and Universal Potentials are updated

#189 kenko911 closed 7 months ago
1
Bump pymatgen from 2023.10.11 to 2023.11.12

#187 dependabot[bot] closed 7 months ago
1
How to make a multi-target regression with m3gnet model?

#186 KirillKulaev closed 7 months ago
4
Update Training a MEGNet Formation Energy Model with PyTorch Lightnin…

#185 1152041831 closed 8 months ago
1
log the # of parameters when loading the model

#184 JiQi535 closed 7 months ago
2
Bump pymatgen from 2023.10.4 to 2023.10.11

#183 dependabot[bot] closed 8 months ago
1
[Feature Request]: multi-fidelity code or explanation for the extended QM7b data set

#182 akeelshah closed 7 months ago
1
Bump torch from 2.0.1 to 2.1.0

#181 dependabot[bot] closed 9 months ago
1
Bump pymatgen from 2023.9.25 to 2023.10.4

#180 dependabot[bot] closed 9 months ago
1
add testing to m3gnet potential training example

#179 lbluque closed 8 months ago
2
Directed line graph

#178 lbluque closed 9 months ago
4
Bump pytorch-lightning from 2.0.9 to 2.0.9.post0

#177 dependabot[bot] closed 1 month ago
3
An example for the simple training of M3GNet formation energy model is added

#176 kenko911 closed 9 months ago
1
[Feature Request]: Request for M3GNet Training Example for Property Prediction

#175 resnant closed 9 months ago
4

Previous Next