OUnke / SpookyNet
Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
☆72Updated 2 years ago
Alternatives and similar repositories for SpookyNet:
Users that are interested in SpookyNet are comparing it to the libraries listed below
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- ☆54Updated 2 weeks ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆40Updated 5 months ago
- Official implementation of DeepDFT model☆75Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 7 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- train and use graph-based ML models of potential energy surfaces☆83Updated this week
- MACE-OFF23 models☆31Updated 2 months ago
- MLP training for molecular systems☆46Updated last week
- ☆67Updated this week
- AI-enhanced computational chemistry☆78Updated 2 weeks ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆101Updated this week
- tmQM dataset files☆52Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated 2 weeks ago
- ☆25Updated 11 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 5 months ago
- ☆44Updated 10 months ago
- ☆28Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆44Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆88Updated last week
- A framework for performing active learning for training machine-learned interatomic potentials.☆32Updated 2 weeks ago
- Algorithms to analyze and predict molecular structures☆17Updated 7 months ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated last week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆50Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Active Learning for Machine Learning Potentials☆54Updated 10 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago