cuitaoyong / GPIPLinks
☆18Updated last year
Alternatives and similar repositories for GPIP
Users that are interested in GPIP are comparing it to the libraries listed below
Sorting:
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆20Updated 2 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated 8 months ago
- Diffusion model for transition state prediction☆40Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- MACE-OFF23 models☆43Updated 7 months ago
- G-SchNet extension for SchNetPack☆60Updated 10 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆19Updated 4 months ago
- byteff source code☆74Updated 6 months ago
- rule-based virtual polymer library generator☆43Updated last week
- Example scripts using the CSD Python API☆77Updated last week
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆23Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- ☆21Updated 4 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- ☆38Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆21Updated 2 years ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆20Updated 5 months ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- MLP training for molecular systems☆53Updated last week
- AIMNet-NSE model☆45Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 8 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- ☆19Updated 10 months ago
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆16Updated 7 months ago
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- An elementary MD simulation program written in python☆24Updated 3 years ago
- Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible☆22Updated last month
- Polymer property prediction with GNNs and deep set learning.☆23Updated 2 years ago