atomistic-machine-learning / schnetpack-gschnetLinks
G-SchNet extension for SchNetPack
☆61Updated 11 months ago
Alternatives and similar repositories for schnetpack-gschnet
Users that are interested in schnetpack-gschnet are comparing it to the libraries listed below
Sorting:
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- AIMNet-NSE model☆46Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 11 months ago
- ☆41Updated last month
- An object-aware diffusion model for generating chemical reactions☆140Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ☆150Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Diffusion model for transition state prediction☆44Updated last year
- Δ-QML for medicinal chemistry☆103Updated 5 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆85Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆135Updated 2 weeks ago
- ☆21Updated 8 months ago
- The official repository of Uni-pKa☆82Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated last month
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- MACE-OFF23 models☆48Updated 8 months ago
- Polymer property prediction with GNNs and deep set learning.☆24Updated 2 years ago
- A benchmark dataset for polymer informatics.☆79Updated 4 years ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- A package for all physics based/related models☆53Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- ☆18Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 11 months ago
- G-SchNet - a generative model for 3d molecular structures☆144Updated 2 years ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆78Updated last year