dptech-corp / XtalNetLinks
☆15Updated 7 months ago
Alternatives and similar repositories for XtalNet
Users that are interested in XtalNet are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago
- MACE-OFF23 models☆42Updated 6 months ago
- ☆27Updated last year
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 3 weeks ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆21Updated last month
- ☆14Updated last year
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆19Updated 4 months ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- Multi-modal conditioning diffusion model for MOFs generation☆32Updated 2 weeks ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆18Updated 3 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆20Updated last month
- ☆18Updated last year
- ☆59Updated 2 months ago
- byteff source code☆72Updated 5 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 5 months ago
- AI for crystal materials☆74Updated last week
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- An elementary MD simulation program written in python☆24Updated 3 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated 7 months ago
- ☆16Updated 2 months ago
- MLP training for molecular systems☆49Updated last week
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆16Updated 6 months ago
- Algorithms to analyze and predict molecular structures☆21Updated last month
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- ☆48Updated 3 years ago
- ☆29Updated last year
- A Reinforcement Framework for Inverse Design of MOFs☆30Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago