kyonofx / scdpLinks
[NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
☆36Updated 10 months ago
Alternatives and similar repositories for scdp
Users that are interested in scdp are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆55Updated 3 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 6 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Flow matching for accelerated simulation of atomic transport☆21Updated last week
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- ☆61Updated 2 months ago
- A text-guided diffusion model for crystal structure generation☆64Updated 4 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆54Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆15Updated 3 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- Official implementation of DeepDFT model☆84Updated 2 years ago
- Robust NN MD simulator☆20Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆52Updated 2 months ago
- MACE-OFF23 models☆48Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- ☆30Updated 3 weeks ago
- Force-field-enhanced Neural Networks optimized library☆59Updated 3 weeks ago
- MLP training for molecular systems☆54Updated last month
- ☆12Updated 7 months ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- train and use graph-based ML models of potential energy surfaces☆110Updated 2 weeks ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆21Updated 6 months ago