pfnet-research / torch-dftdLinks
pytorch implementation of dftd2 & dftd3 (not actively maintained)
☆88Updated last year
Alternatives and similar repositories for torch-dftd
Users that are interested in torch-dftd are comparing it to the libraries listed below
Sorting:
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 7 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- python workflow toolkit☆45Updated this week
- MACE_Osaka24 models☆21Updated 11 months ago
- ☆31Updated 2 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated last week
- ☆21Updated last year
- graph2mat: Graph to matrix conversion☆18Updated last month
- Alchemical machine learning interatomic potentials☆32Updated last year
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- ☆31Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆131Updated 3 weeks ago
- Descriptors (isometry invariants) of crystals based on geometry.☆34Updated 2 weeks ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆58Updated 2 months ago
- A python library for calculating materials properties from the PES☆125Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- ⚛ download and manipulate atomistic datasets☆48Updated last week