zubatyuk / aimnet2
AIMNet2: Fast, accurate and transferable neural network interatomic potential
☆14Updated last month
Related projects ⓘ
Alternatives and complementary repositories for aimnet2
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- ☆39Updated 2 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆15Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- Mindless molecule generator in a Python package.☆20Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 7 months ago
- Computational Chemistry☆20Updated last month
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆12Updated 3 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated 3 weeks ago
- An automated framework for generating optimized partial charges for molecules☆32Updated this week
- ☆19Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- ☆11Updated 2 years ago
- Hückel model + JAX☆12Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last week
- Python program for modelling and simulating polymers.☆27Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- ☆23Updated 2 years ago
- ☆16Updated last month
- ☆18Updated last year
- A cookbook wtih recipes for atomic-scale modeling of materials and molecules☆16Updated this week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- ☆10Updated 2 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ☆11Updated last month