e3nn / e3nn-tutorial-mrs-fall-2021Links
e3nn tutorial for Materials Research Society Fall Meeting 2021
☆13Updated 3 years ago
Alternatives and similar repositories for e3nn-tutorial-mrs-fall-2021
Users that are interested in e3nn-tutorial-mrs-fall-2021 are comparing it to the libraries listed below
Sorting:
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 months ago
- Robust NN MD simulator☆20Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ☆21Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- ☆26Updated 11 months ago
- ☆11Updated 2 years ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆12Updated last week
- ☆33Updated 3 weeks ago
- ☆21Updated 6 years ago
- ☆23Updated last year
- ☆29Updated 3 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆13Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated last month
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Point Edge Transformer☆30Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆75Updated this week
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- Sparse Gaussian Process Potentials☆27Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 11 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week