polymlp-00284 (Cr-2024-06-05)

Energy distribution

../../../../_images/distribution2380.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred205.png

Equation of state

../../../../_images/polymlp_eos205.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep205.png

Phonon density of states

../../../../_images/polymlp_phonon_dos205.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-4.05593

-4.05607

icsd-109012-[Li(cI16)]

-4.05593

-4.05121

icsd-652876-[hcp-Mg]

-4.05593

-4.05615

icsd-31829-[Graphite(3R)]

-4.05593

-4.0569

icsd-157920-[IrV]

-4.05593

-4.05607

icsd-246446-[Bi(III)]

-4.05593

-4.05608

icsd-97742-[Sb2Te3]

-4.05593

-4.05665

icsd-656457-[Po(hR1)]

-4.05592

-4.05689

icsd-236858-[O8]

-4.05592

-4.05618

icsd-182760-[C(C2/m)]

-4.05592

-4.0564

icsd-31692-[Pu(mP16)]

-4.05592

-4.05663

icsd-76156-[bcc-W]

-4.05592

-4.05608

icsd-52412-[Sc]

-4.05592

-4.05614

icsd-43216-[Sn(tI2)]

-4.05592

-4.05608

icsd-182587-[Nickeline-NiAs]

-4.05592

-4.05615

icsd-105489-[FeB]

-4.05591

-4.05123

icsd-644520-[N2(epsilon)]

-4.0559

-4.05688

icsd-108326-[Cr3Si]

-3.99455

-3.99096

icsd-76041-[U(beta)]

-3.92782

-3.92825

icsd-76166-[U(beta)-CrFe]

-3.92779

-3.92823

icsd-280872-[Ta(tP30)]

-3.92778

-3.92823

icsd-30606-[Se(beta)]

-3.92223

-3.92544

icsd-248474-[Pu(oF8)]

-3.86781

-3.8688

icsd-52501-[Te(mP4)]

-3.8668

-3.86779

icsd-189786-[Si(oS16)]

-3.8668

-3.86853

icsd-57192-[Cs(tP8)]

-3.86609

-3.86667

icsd-2091-[Se3S5]

-3.857

-3.85809

icsd-653797-[Pu(mS34)]

-3.84416

-3.84792

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.83378

-3.83455

icsd-165725-[Co(tP28)]

-3.82136

-3.82303

icsd-639810-[In]

-3.7983

-3.79807

icsd-168172-[I(Immm)]

-3.7983

-3.79807

icsd-194468-[I2]

-3.7983

-3.79874

icsd-52916-[La]

-3.79321

-3.79435

icsd-642937-[Mn(cP20)]

-3.78445

-3.78767

icsd-26482-[N2(cP8)]

-3.77435

-3.77553

icsd-27249-[CO]

-3.77435

-3.77552

icsd-653381-[U]

-3.74968

-3.74786

icsd-187431-[CaHg2]

-3.72586

-3.72479

icsd-56897-[SmNiSb]

-3.72585

-3.7248

icsd-104296-[Hg(LT)]

-3.7182

-3.71431

icsd-108682-[Pr(hP6)]

-3.7182

-3.71432

icsd-15535-[O2(hR2)]

-3.7182

-3.7187

icsd-248500-[O2(mS4)]

-3.71813

-3.71865

icsd-616526-[As]

-3.66681

-3.66891

icsd-161381-[K(HP)]

-3.66276

-3.66299

icsd-52914-[ccp-Cu]

-3.66173

-3.66062

icsd-652633-[Sm]

-3.66037

-3.65982

icsd-37090-[S6]

-3.63496

-3.63625

icsd-165132-[B28]

-3.61161

-3.61537

icsd-609832-[P(black)]

-3.59048

-3.59171

icsd-245956-[Ge]

-3.56861

-3.57079

icsd-43251-[S8(Fddd)]

-3.54546

-3.54649

icsd-24892-[N2]

-3.48353

-3.48414

icsd-189460-[MnP]

-3.46555

-3.46586

icsd-173517-[Ge(HP)]

-3.44673

-3.45277

icsd-26463-[S12]

-3.42061

-3.42195

icsd-42679-[Sb(mP4)]

-3.36725

-3.36984

icsd-43539-[Ga(Cmcm)]

-3.35503

-3.35361

icsd-653719-[Bi]

-3.35486

-3.35714

icsd-162242-[Ca(III)]

-3.35202

-3.35304

icsd-56503-[GaSb]

-3.35139

-3.35101

icsd-236662-[Sn]

-3.35139

-3.35102

icsd-109035-[Ca.15Sn.85]

-3.34395

-3.34505

icsd-109018-[Cs(HP)]

-3.34337

-3.3447

icsd-189436-[B(tP50)]

-3.32817

-3.32923

icsd-162256-[Ga]

-3.2764

-3.27632

icsd-28540-[H2]

-3.22199

-3.22226

icsd-30101-[Wurtzite-ZnS(2H)]

-3.16107

-3.15997

icsd-88815-[Graphite(oS16)]

-3.16107

-3.15998

icsd-188336-[(Ca8)xCa2]

-3.16106

-3.15997

icsd-109028-[Bi(I4/mcm)]

-3.10241

-3.10267

icsd-653045-[Se(gamma)]

-3.07012

-3.06925

icsd-182732-[BN(P1)]

-3.07012

-3.06822

icsd-193439-[Graphite(2H)]

-3.06483

-3.06602

icsd-31170-[C(P63mc)]

-3.06483

-3.06602

icsd-62747-[B(hR12)]

-3.04385

-3.04534

icsd-88820-[Si(HP)]

-2.64029

-2.64111

icsd-167204-[Ge(hP8)]

-2.01459

-2.00991

icsd-41979-[Diamond-C(cF8)]

-1.96787

-1.96716

icsd-181908-[Si(I4/mmm)]

-1.94378

-1.94573

icsd-185973-[C3N2]

-1.66871

-1.67249

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7794

2.8347

2.8347

2.8347

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.511

4.4639

4.4639

2.4345

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7794

2.8347

2.8347

2.8347

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.0869

2.3004

4.8812

8.29

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.5175

5.0333

5.0333

5.0333

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9178

3.6067

3.6067

3.6067

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7794

2.8347

2.8347

2.8347

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.7794

2.8347

2.8347

2.8347

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

511.1

153.8

153.8

0.0

0.0

0.0

153.8

511.1

153.8

0.0

0.0

0.0

153.8

153.8

511.1

0.0

0.0

0.0

0.0

0.0

0.0

94.0

0.0

0.0

0.0

0.0

0.0

0.0

94.0

0.0

0.0

0.0

0.0

0.0

0.0

94.0
Elastic constants [Sn]

1

2

3

4

5

6

319.0

139.6

156.1

0.0

0.0

0.0

139.6

319.0

156.1

0.0

0.0

0.0

156.1

156.1

295.1

0.0

0.0

0.0

0.0

0.0

0.0

32.3

0.0

0.0

0.0

0.0

0.0

0.0

32.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

427.4

234.4

153.8

0.0

0.0

0.0

234.4

427.4

153.8

0.0

0.0

0.0

153.8

153.8

511.1

0.0

0.0

0.0

0.0

0.0

0.0

94.7

0.0

0.0

0.0

0.0

0.0

0.0

94.7

0.0

0.0

0.0

0.0

0.0

0.0

177.8
Elastic constants [La]

1

2

3

4

5

6

515.1

140.0

207.9

0.0

0.0

0.0

140.0

351.8

202.2

0.0

0.0

0.0

207.9

202.2

375.3

0.0

0.0

0.0

0.0

0.0

0.0

64.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

12.9
Elastic constants [diamond]

1

2

3

4

5

6

19.1

127.4

127.4

0.0

0.0

0.0

127.4

19.1

127.4

0.0

0.0

0.0

127.4

127.4

19.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

68.3

336.0

336.0

0.0

0.0

0.0

336.0

68.3

336.0

0.0

0.0

0.0

336.0

336.0

68.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

511.1

153.8

153.8

0.0

0.0

0.0

153.8

511.1

153.8

0.0

0.0

0.0

153.8

153.8

511.1

0.0

0.0

0.0

0.0

0.0

0.0

94.0

0.0

0.0

0.0

0.0

0.0

0.0

94.0

0.0

0.0

0.0

0.0

0.0

0.0

94.0
Elastic constants [hcp]

1

2

3

4

5

6

511.1

153.8

153.8

0.0

0.0

0.0

153.8

427.4

234.4

0.0

0.0

0.0

153.8

234.4

427.4

0.0

0.0

0.0

0.0

0.0

0.0

177.8

0.0

0.0

0.0

0.0

0.0

0.0

94.7

0.0

0.0

0.0

0.0

0.0

0.0

94.7