Get to the winning molecules faster
Accelerate your drug and materials development with our advanced algorithms and cutting edge technology
Legacy Ab Initio Codes
System size
Small
Accuracy
High
Speed
Slow
Promethium
System size
Large
Accuracy
High
Speed
Fast
Legacy Force Field Codes
System size
Large
Accuracy
Low
Speed
Fast
Trusted by
Performance - Speed
Drug discovery requires
billions of DFT calculations
Calculation details
Λ-FL172 organoruthenium complex
Calculations performed at the B3LYP/def2-TZVPP levels of theory.
Promethium timings use 1 Nvidia A100 GPU and 12 cores of an Intel Xeon Platinum 8275CL CPU clocked at 3.00GHz.
Other programs were timed using 32 cores of Intel Xeon Platinum 8124M CPUs clocked at 3.00GHz.
Promethium timings use 1 Nvidia A100 GPU and 12 cores of an Intel Xeon Platinum 8275CL CPU clocked at 3.00GHz.
Other programs were timed using 32 cores of Intel Xeon Platinum 8124M CPUs clocked at 3.00GHz.
Performance - System size
Large system sizes not possible with legacy ab initio codes
Single point calculation of a 2,056 atom protein
Full QM calculation with the ωB97/def2-SVP level of theory, on (1) A100 GPU
~14 hours
calculation time
Why we are faster
Built from the ground up for GPUs
Flagship algorithms for quantum chemistry
- Modern and highly accurate hybrid Kohn-Sham density functional theory methods
- High-quality Gaussian basis sets
- Industry standard treatment of environmental, solvation, and dispersion effects
Optimized for the most powerful GPU hardware
- Written from the ground up for NVIDIA datacenter GPUs like A100
- Novel QC Ware streaming algorithms achieve unprecedented computational speed
- Extremely high throughput : power consumption ratio
Coupled with the unlimited scalability of the cloud
- Batch processing enables seamless analysis over whole databases of molecular systems
- End-to-end workflows are automatically dynamically parallelized
- Rapid turnaround of complete computational studies is routine
Our Industries
Discover Our Industry Applications
Learn how we can help you make breakthrough discoveries and achieve your goals faster than before.
Materials science
Advancements in many industries hinges on the discovery of new materials.
Platform Architecture
Explore our System Design
User Interface & Deployment
SaaS
with GUI
Amazon Machine Image (AMI)
with CLI
Capabilities
Molecular Properties
Nonbonded Interactions
Chemical Reactions
Molecular Spectra
Coming soon
Job Types
Single Point Energy
Geometry Optimization
Conformer Search
Torsion
Scan
Scan
Reaction Path Optimization
Transition States
Interaction Energy
IR, UV-vis Spectroscopy
Coming soon
Method
DFT and TD-DFT
F-SAPT
Coming soon
Derivatives
Infrastructure
Our Roadmap
Heading Here One Line
2023
Q1
Event 3
Event 2
Event 1
Q2
Event 4
Q3
Event 5
Q4
Event 6
2024
Q1
Event 14
Event 11
Event 7
Q2
Event 13
Event 8
Q3
Event 12
Event 9
Q4
Event 10
Get in touch
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