Skip to content

【MIIT program】Add GMTNet for dielectric tensor prediction #295

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
cjywahaha-oss wants to merge 6 commits into
base: develop
Choose a base branch
from
Open

【MIIT program】Add GMTNet for dielectric tensor prediction #295

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
6 commits
Select commit Hold shift + click to select a range
1643293
【MIIT program】Add GMTNet for dielectric tensor prediction
ssstuding Jun 16, 2026
36a99ba
Add GMTNet Paddle reproduction
ssstuding Jun 22, 2026
ee2947a
SphereNet 合入，兼容性升级，chgnetbug修复，build_molecule升级 (#304)
leeleolay Jul 13, 2026
2767499
Add GMTNet property prediction integration
ssstuding Jul 20, 2026
c8a9ce4
Merge upstream/develop into add_gmtnet_model
ssstuding Jul 21, 2026
ba70d62
Address GMTNet review feedback
ssstuding Jul 21, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 7 additions & 0 deletions MANIFEST.in
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
include requirements.txt
include ppmat/models/mattersim/threebody_indices.pyx
include property_prediction/configs/gmtnet/README.md
include property_prediction/configs/gmtnet/gmtnet_jarvis_dielectric.yaml
include property_prediction/configs/gmtnet/split_gmtnet_dielectric_seed32.json
global-exclude *.pdparams
global-exclude *.pkl
53 changes: 27 additions & 26 deletions interatomic_potentials/README.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -6,30 +6,31 @@ Machine-learning interatomic potentials (MLIP) bridge the gap between quantum-le

## 2.Models Matrix

| **Supported Functions** | **[CHGNet](./configs/chgnet/README.md)** | **[MatterSim](./configs/mattersim//README.md)** |
| ----------------------------------- | ---------------------------------------- | ----------------------------------------------- |
| **Forward Prediction** | | |
|  Energy | ✅ | ✅ |
|  Force | ✅ | ✅ |
|  Stress | ✅ | ✅ |
|  Magmom | ✅ | - |
| **ML Capabilities · Training** | | |
|  Single-GPU | ✅ | ✅ |
|  Distributed Train | ✅ | ✅ |
|  Mixed Precision | - | - |
|  Fine-tuning | ✅ | ✅ |
|  Uncertainty / Active-Learning | - | - |
|  Dynamic→Static | - | - |
|  Compiler CINN | - | - |
| **ML Capabilities · Predict** | | |
|  Distillation / Pruning | - | - |
|  Standard inference | ✅ | ✅ |
|  Distributed inference | - | - |
|  Compiler CINN | - | - |
| **Molecular Dynamic Interface** | | |
|  ASE | ✅ | ✅ |
| **Dataset** | | |
|  MPtrj | ✅ | 🚧 |
| **ML2DDB🌟** | ✅ | - |
| **Supported Functions** | **[CHGNet](./configs/chgnet/README.md)** | **[MatterSim](./configs/mattersim//README.md)** | **[SphereNet](./configs/spherenet/README.md)** |
| ----------------------------------- | ---------------------------------------- | ----------------------------------------------- | ----------------------------------------------- |
| **Forward Prediction** | | | |
|  Energy | ✅ | ✅ | ✅ |
|  Force | ✅ | ✅ | ✅ |
|  Stress | ✅ | ✅ | - |
|  Magmom | ✅ | - | - |
| **ML Capabilities · Training** | | | |
|  Single-GPU | ✅ | ✅ | ✅ |
|  Distributed Train | ✅ | ✅ | - |
|  Mixed Precision | - | - | - |
|  Fine-tuning | ✅ | ✅ | ✅ |
|  Uncertainty / Active-Learning | - | - | - |
|  Dynamic→Static | - | - | - |
|  Compiler CINN | - | - | - |
| **ML Capabilities · Predict** | | | |
|  Distillation / Pruning | - | - | - |
|  Standard inference | ✅ | ✅ | ✅ |
|  Distributed inference | - | - | - |
|  Compiler CINN | - | - | - |
| **Molecular Dynamic Interface** | | | |
|  ASE | ✅ | ✅ | - |
| **Dataset** | | | |
|  MPtrj | ✅ | 🚧 | - |
|  MD17 | - | - | ✅ |
| **ML2DDB🌟** | ✅ | - | - |

**Notice**:🌟 represent originate research work published from paddlematerials toolkit
**Notice**:🌟 represent originate research work published from paddlematerials toolkit
176 changes: 0 additions & 176 deletions interatomic_potentials/configs/chgnet/chgnet_qm9_lumo.yaml
View file
Open in desktop

This file was deleted.

Loading