https://github.com/asif-iqbal-bhatti/vasp-grace-tensorpotential
A wrapper to use GRACE MLIP as a drop-in replacement for VASP backend
https://github.com/asif-iqbal-bhatti/vasp-grace-tensorpotential
ase grace-tensorpotential mace-torch mlip vasp
Last synced: 3 months ago
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A wrapper to use GRACE MLIP as a drop-in replacement for VASP backend
- Host: GitHub
- URL: https://github.com/asif-iqbal-bhatti/vasp-grace-tensorpotential
- Owner: Asif-Iqbal-Bhatti
- License: mit
- Created: 2026-04-08T08:42:15.000Z (4 months ago)
- Default Branch: main
- Last Pushed: 2026-04-08T14:53:40.000Z (4 months ago)
- Last Synced: 2026-04-08T16:30:05.567Z (4 months ago)
- Topics: ase, grace-tensorpotential, mace-torch, mlip, vasp
- Language: Python
- Homepage:
- Size: 8.81 MB
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# vasp-grace
`vasp-grace` is a lightweight Python package that allows you to use the **GRACE Machine Learning Potentials** as a drop-in replacement for VASP. By mimicking the VASP executable, it seamlessly integrates GRACE with higher-level materials science workflows (e.g., Phonopy, USPEX, CALYPSO) that normally parse VASP inputs and outputs.
## Features
- **Direct VASP Compatibility:** Reads standard `POSCAR` and `INCAR` files.
- **Modular Architecture:** Organized into logical modules for easy extension and maintenance.
- **Geometry Optimization:** Supports VASP's `IBRION` and `ISIF` tags for structural optimization natively via ASE.
- **Molecular Dynamics:** Supports multiple ensemble types (NVE, NVT, NPT) via ASE.
- **Phonon Calculations:** Finite-displacement phonons with band structure and DOS plotting.
- **NEB:** Nudged Elastic Band calculations using ASE.
- **Output Generation:** Writes standard `OUTCAR`, `OSZICAR`, and `CONTCAR` files mimicking VASP output structures.
- **Backend:** Native Python integration using the GRACE `tensorpotential` ASE calculator (GPU accelerated via TensorFlow).
- **pip-installable:** Install as a standard Python package with `pip install .`
## Installation
### Quick Start
1. Install the package:
```bash
pip install -e .
```
2. Use from command line:
```bash
vasp-grace --poscar POSCAR --incar INCAR
```
### Detailed Instructions
See [INSTALL.md](INSTALL.md) for comprehensive installation and usage guide.