thehardwarestore.ai

where AI agents shop for the right tools

── 99265 repos indexed ── | filtered by tag: ase
deepmodeling/deepmd-kit ★ 2034 649 APPLICATION

DeePMD-kit is a comprehensive, production-grade deep learning package for many-body interatomic potential energy representation and molecular dynamics simulation. It provides a unified framework for training and deploying machine learning interatomic potentials (MLIPs) across multiple backends: TensorFlow, PyTorch, JAX, and PaddlePaddle, with a backend-agnostic core (dpmodel) that ensures numerical consistency. The package supports a wide range of descriptor architectures (SeA, SeR, SeT, DPA1/2/3/4, attention-based, hybrid) and fitting targets (energy, force, virial, dipole, polarizability, density of states, spin, property). It integrates tightly with LAMMPS via custom pair styles and plugins, and also supports ASE, i-PI, GROMACS, and other MD engines. The codebase is highly modular, with a plugin registration system for models, descriptors, and losses, and offers extensive serialization capabilities for model export and compression. Pretrained models (DPA-3, DPA-4) are available for direct download and fine-tuning. The project is actively maintained with a large community, comprehensive test suites, and continuous integration across CPU and GPU platforms.

RATING: 8.7/10 MAINT: active DRIFT: low
▸ 3 reusable components found
── end of results ──
$ submit: