OUnke / SpookyNet
Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
☆69Updated 2 years ago
Alternatives and similar repositories for SpookyNet:
Users that are interested in SpookyNet are comparing it to the libraries listed below
- Official implementation of DeepDFT model☆70Updated last year
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆40Updated 3 months ago
- MACE-OFF23 models☆32Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆45Updated last year
- tmQM dataset files☆47Updated 6 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆62Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆26Updated 4 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆82Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 5 months ago
- Active Learning for Machine Learning Potentials☆49Updated 9 months ago
- ☆60Updated this week
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 11 months ago
- ☆48Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆63Updated 4 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆88Updated 4 months ago
- MLP training for molecular systems☆42Updated this week
- MACE-MP models☆72Updated last month
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆32Updated 3 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆108Updated 3 months ago
- ☆24Updated 10 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆79Updated 2 weeks ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆35Updated 8 months ago
- ☆41Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆70Updated last week
- A collection of tools and databases for atomistic machine learning☆47Updated 3 years ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆16Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆59Updated 9 months ago
- ☆44Updated 8 months ago